5-oxo-1-(pyridin-4-ylmethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 491310
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(N3CCCC3)ccc2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H26N4O2/c27-21-13-19(16-26(21)15-17-6-8-23-9-7-17)22(28)24-14-18-4-3-5-20(12-18)25-10-1-2-11-25/h3-9,12,19H,1-2,10-11,13-16H2,(H,24,28)
• InChIKey: FRVXWSRHQYDFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-4-ylmethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-4-ylmethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(4-pyridinylmethyl)-N-[3-(1-pyrrolidinyl)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.375678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9815463
• LogD (pH = 7.4): 1.1816373
• Log P: 1.1845673
• 摩尔折射率: 108.9973 cm^3
• 极化性: 41.372883 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.97
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6