5-oxo-N-[2-(pyridin-3-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 425610
• 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)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCc1cccnc1
• InChI: InChI=1S/C18H20N4O2/c23-17-10-16(13-22(17)12-15-3-7-19-8-4-15)18(24)21-9-5-14-2-1-6-20-11-14/h1-4,6-8,11,16H,5,9-10,12-13H2,(H,21,24)
• InChIKey: HEXUQOKDIIVFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[2-(pyridin-3-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[2-(pyridin-3-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[2-(3-pyridinyl)ethyl]-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.146943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45878056
• LogD (pH = 7.4): -0.26121035
• Log P: -0.25828522
• 摩尔折射率: 89.6258 cm^3
• 极化性: 34.546417 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