(2S)-N-[3-(3-chlorophenyl)phenyl]-1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 419632
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: C1(C(=O)N2[C@H](C(=O)Nc3cc(c4cc(Cl)ccc4)ccc3)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN2O3/c23-17-6-1-4-15(12-17)16-5-2-7-18(13-16)24-20(27)19-8-3-11-25(19)21(28)22(14-26)9-10-22/h1-2,4-7,12-13,19,26H,3,8-11,14H2,(H,24,27)/t19-/m0/s1
• InChIKey: IPRDJGYPYDOITQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(3-chlorophenyl)phenyl]-1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[3-(3-chlorophenyl)phenyl]-1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-chlorobiphenyl-3-yl)-1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.207582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2534122
• LogD (pH = 7.4): 3.2534115
• Log P: 3.2534122
• 摩尔折射率: 109.5234 cm^3
• 极化性: 43.114273 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.07
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5