5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 468080
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cnccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCCc1cccnc1
• InChI: InChI=1S/C18H20N4O2/c23-17-10-15(12-22(17)13-16-5-1-2-8-20-16)18(24)21-9-6-14-4-3-7-19-11-14/h1-5,7-8,11,15H,6,9-10,12-13H2,(H,21,24)
• InChIKey: ZCJSAMYMQKZFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[2-(3-pyridinyl)ethyl]-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.155349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28539115
• LogD (pH = 7.4): -0.1783464
• Log P: -0.17681333
• 摩尔折射率: 89.1036 cm^3
• 极化性: 34.547512 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -0.77
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6