N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 750760
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1c(=O)cccc1C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H24N4O3/c1-15-5-2-7-18(25)24(15)10-4-9-22-20(27)17-11-19(26)23(14-17)13-16-6-3-8-21-12-16/h2-3,5-8,12,17H,4,9-11,13-14H2,1H3,(H,22,27)
• InChIKey: JWASEBNKNLGYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.428103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.794976
• LogD (pH = 7.4): -0.7237113
• Log P: -0.72270167
• 摩尔折射率: 104.0726 cm^3
• 极化性: 38.753483 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.08
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7