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

• ChemBase编号: 429695
• 分子式: C28H31ClFN3OS
• 平均质量: 512.0816432
• 单一同位素质量: 511.18603953
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1ccc(SC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CSc1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C28H31ClFN3OS/c1-35-25-11-9-20(10-12-25)17-32-24-16-27(33(19-24)18-21-5-4-7-23(29)15-21)28(34)31-14-13-22-6-2-3-8-26(22)30/h2-12,15,24,27,32H,13-14,16-19H2,1H3,(H,31,34)/t24-,27-/m0/s1
• InChIKey: ODSLYQJXZWXPAZ-IGKIAQTJSA-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-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.360788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5932407
• LogD (pH = 7.4): 3.9411407
• Log P: 5.717685
• 摩尔折射率: 144.2008 cm^3
• 极化性: 56.011692 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.25
• LOG S: -5.97
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9