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

• ChemBase编号: 652117
• 分子式: C32H34FN3O2
• 平均质量: 511.6296632
• 单一同位素质量: 511.26350556
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c2c(c(cc1)OC)cccc2)Cc1ccccc1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C32H34FN3O2/c1-38-31-16-15-25(27-12-6-7-13-28(27)31)20-35-26-19-30(36(22-26)21-23-9-3-2-4-10-23)32(37)34-18-17-24-11-5-8-14-29(24)33/h2-16,26,30,35H,17-22H2,1H3,(H,34,37)/t26-,30-/m0/s1
• InChIKey: RENWPBWUYKSNJR-YZNIXAGQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.001027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0225835
• LogD (pH = 7.4): 3.231962
• Log P: 5.317229
• 摩尔折射率: 149.5505 cm^3
• 极化性: 59.329014 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: 6.07
• LOG S: -5.25
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9