3-methoxy-1-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 433092
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C17H23N3O4/c1-24-14-6-3-9-19(17(14)23)12-16(22)18-8-2-5-13(11-18)20-10-4-7-15(20)21/h3,6,9,13H,2,4-5,7-8,10-12H2,1H3
• InChIKey: NNMBUZSDBIVKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.276117
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8369599
• LogD (pH = 7.4): -0.8369598
• Log P: -0.8369598
• 摩尔折射率: 89.7576 cm^3
• 极化性: 33.75343 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.42
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4