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

• ChemBase编号: 825667
• 分子式: C34H35ClFN3O2
• 平均质量: 572.1120032
• 单一同位素质量: 571.24018328
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C34H35ClFN3O2/c35-29-13-6-11-27(18-29)22-39-23-30(20-33(39)34(40)37-17-16-28-12-4-5-15-32(28)36)38-21-26-10-7-14-31(19-26)41-24-25-8-2-1-3-9-25/h1-15,18-19,30,33,38H,16-17,20-24H2,(H,37,40)/t30-,33-/m0/s1
• InChIKey: AKNYPROOWFPWBY-DITALETJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5537724
• LogD (pH = 7.4): 4.952042
• Log P: 6.65627
• 摩尔折射率: 162.5177 cm^3
• 极化性: 63.23828 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 7.38
• LOG S: -7.13
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 12