![C41H39NO6 1-pyrrolidinecarboxylic acid, 2-[[BIS (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9h-fluoren-9-ylmethyl ester, (2S, 4R)-(9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-pyrrolidinecarboxylic acid, 2-[[BIS (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9h-fluoren-9-ylmethyl eSter, (2s, 4r)-(9 CI, ACI) Fitur)](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-pyrrolidinecarboxylic acid, 2-[[BIS (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9h-fluoren-9-ylmethyl ester, (2S, 4R)-(9 CI, ACI)
| Sifat fisik utama | Nilai | Kondisi |
| Berat molekul | 641.75 | - |
| Titik didih (diprediksi) | 768.7 ± 60.0 ° C. | Tekan: 760 Torr |
| Kepadatan (diprediksi) | 1.237 ± 0,06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| pKa (diprediksi) | 14,50 ± 0,40 | Sebagian besar suhu asam: 25 ° C |
Senyum kanonik O = C (OCC1C = 2C = CC = CC2C = 3C = CC = CC31) N4CC (O) CC4COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = CC = C (OC) C = C7
Senyum isomerik C (OC [C@H] 1N (C (OCC2C = 3C (C = 4C2 = CC = CC4) = CC = CC3) = O) C [C@H] (O) C1) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) CC = C6) C = C1 = C6 = C6 = CC = C (OC) C1 = C6 = C7 = C5) (C6 = CC = C
Inci
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5-11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44) 47-27-39-37-14-8-6-12-35 (37) 36-13-7-9-15-38 (36) 39/H3-23,31-32,39,43H, 24-27H2,1-2H3/T31-, 32+/M0/S1
Kunci Inchi
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2 nama lain untuk zat ini
Asam 1-pyrrolidinecarboxylic, 2-[[bis (4-metoksyphenyl) fenilmetoksi] metil] -4-hydroxy-, 9h-fluoren-9-ylmethyl ester, (2S-trans)-(ZCI); 9h-fluoren-9-ylmethyl (2s, 4r) -2-[[BIS (4-methoxyphenyl) phenylmethoxy] methyl] -4-hydroxy-1-pyrrolidinecarboxylate (ACI)
| Properti tersedia |
| Biologis |
| Kimia |
| Kepadatan |
| Lipinski |
| Terkait struktur |
| Panas |
Biologis
| Milik | Nilai | Kondisi | Sumber |
| Faktor biokonsentrasi | 1,00 x 106 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kimia
| Milik | Nilai | Kondisi | Sumber |
| Koc | 7.70 x 105 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 7.70 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 7.70 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 7.70 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 7.70 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 7.70 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 7.70 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 7.70 x 105 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 7.70 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 7.70 x 105 | pH 10; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| logd | 8.29 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 8.289 ± 0,729 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 4,7 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4,7 x 10-6 g/l | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 7.3 x 10-9 mol/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 8; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 641.75 | ||
| PKA | 14,50 ± 0,40 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
| PKA | -3.24 ± 0,60 | Paling Basa Temp: 25 ° C | (1) ACD |
| Tekanan uap | 7.42 x 10-25 torr | Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kepadatan
| Milik | Nilai | Kondisi | Sumber |
| Kepadatan | 1.237 ± 0,06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Volume molar | 518.4 ± 3,0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Milik | Nilai | Kondisi | Sumber |
| Ikatan yang dapat diputar secara bebas | 12 | (1) ACD | |
| H akseptor | 7 | (1) ACD | |
| H donor | 1 | (1) ACD | |
| H donor/jumlah akseptor | 8 | (1) ACD | |
| logp | 8.289 ± 0,729 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 641.75 |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Terkait struktur
| Milik | Nilai | Kondisi | Sumber |
| Area Permukaan Kutub | 77.5 A2 | (1) ACD | |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Panas
| Milik | Nilai | Kondisi | Sumber |
| Titik didih | 768.7 ± 60.0 ° C. | Tekan: 760 Torr | (1) ACD |
| Entalpi penguapan | 117.42 ± 3,0 kJ/mol | Tekan: 760 Torr | (1) ACD |
| Titik nyala | 418.7 ± 32,9 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Spektrum tersedia
1H nmr
13C NMR
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