(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 444759
• 分子式: C33H33ClFN3O2
• 平均质量: 558.0854232
• 单一同位素质量: 557.22453321
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C33H33ClFN3O2/c34-27-11-6-9-25(18-27)22-38-23-28(20-32(38)33(39)36-17-16-26-10-4-5-15-31(26)35)37-21-24-8-7-14-30(19-24)40-29-12-2-1-3-13-29/h1-15,18-19,28,32,37H,16-17,20-23H2,(H,36,39)/t28-,32-/m0/s1
• InChIKey: ZQNYEKJUKABKLT-IUDBTDONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(3-phenoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 14.232503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4969015
• LogD (pH = 7.4): 4.9143167
• Log P: 6.5897555
• 摩尔折射率: 157.6827 cm^3
• 极化性: 61.45707 Å^3
• 极化表面积: 53.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 11
• 质子受体: 4
• 质子供体: 2
• Log P: 7.79
• LOG S: -6.72
• 极化表面积: 53.6 Å^2