N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 630879
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(nc2)CCC3)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C20H22N4O2/c25-19-9-16(12-24(19)13-17-5-1-2-7-21-17)20(26)23-11-14-8-15-4-3-6-18(15)22-10-14/h1-2,5,7-8,10,16H,3-4,6,9,11-13H2,(H,23,26)
• InChIKey: CTIFFILXXWRFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.048437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016893493
• LogD (pH = 7.4): 0.40786597
• Log P: 0.41612697
• 摩尔折射率: 96.806 cm^3
• 极化性: 37.345978 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.39
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5