(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 616027
• 分子式: C31H31ClFN3O
• 平均质量: 516.0487432
• 单一同位素质量: 515.21396853
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c2c(ccc1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc2c1cccc2
• InChI: InChI=1S/C31H31ClFN3O/c32-26-12-5-7-22(17-26)20-36-21-27(35-19-25-11-6-10-23-8-1-3-13-28(23)25)18-30(36)31(37)34-16-15-24-9-2-4-14-29(24)33/h1-14,17,27,30,35H,15-16,18-21H2,(H,34,37)/t27-,30-/m0/s1
• InChIKey: BBZNAHPMPPYHGV-FIBWVYCGSA-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-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.4653845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8819344
• LogD (pH = 7.4): 3.9673843
• Log P: 6.0789447
• 摩尔折射率: 147.8921 cm^3
• 极化性: 58.653297 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.86
• LOG S: -5.79
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9