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

• ChemBase编号: 432742
• 分子式: C32H33ClFN3O2
• 平均质量: 546.0747232
• 单一同位素质量: 545.22453321
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc2c(c1CN[C@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NCCc1ccccc1F)cccc2
• InChI: InChI=1S/C32H33ClFN3O2/c1-39-31-14-13-23-8-2-4-11-27(23)28(31)19-36-26-18-30(37(21-26)20-22-7-6-10-25(33)17-22)32(38)35-16-15-24-9-3-5-12-29(24)34/h2-14,17,26,30,36H,15-16,18-21H2,1H3,(H,35,38)/t26-,30-/m0/s1
• InChIKey: VMMKKQVGDOYRAS-YZNIXAGQSA-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-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-{[(2-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.28859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8702118
• LogD (pH = 7.4): 4.364102
• Log P: 5.9212737
• 摩尔折射率: 154.3553 cm^3
• 极化性: 61.155613 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 6.78
• LOG S: -6.02
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9