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

• ChemBase编号: 526909
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H24N4O3/c1-15-6-4-8-18(25)24(15)11-5-10-22-20(27)16-12-19(26)23(13-16)14-17-7-2-3-9-21-17/h2-4,6-9,16H,5,10-14H2,1H3,(H,22,27)
• InChIKey: TXBGJYOHDGHGBG-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.433964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65891606
• LogD (pH = 7.4): -0.6414573
• Log P: -0.64122975
• 摩尔折射率: 103.5504 cm^3
• 极化性: 38.754314 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