(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 711093
• 分子式: C30H36FN3O2
• 平均质量: 489.6241432
• 单一同位素质量: 489.27915563
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C30H36FN3O2/c1-21-22(2)29(36-3)14-13-25(21)18-33-26-17-28(34(20-26)19-23-9-5-4-6-10-23)30(35)32-16-15-24-11-7-8-12-27(24)31/h4-14,26,28,33H,15-20H2,1-3H3,(H,32,35)/t26-,28-/m0/s1
• InChIKey: OHHDDPOKHFAIPB-XCZPVHLTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1117272
• LogD (pH = 7.4): 3.486139
• Log P: 5.354595
• 摩尔折射率: 143.1827 cm^3
• 极化性: 55.32038 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: 5.79
• LOG S: -5.01
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9