3-methoxy-1-(2-oxo-2-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 501212
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-27-17-5-4-12-23(20(17)26)15-19(25)22-13-8-16(9-14-22)6-7-18(24)21-10-2-3-11-21/h4-5,12,16H,2-3,6-11,13-15H2,1H3
• InChIKey: FTAHIMBDMJHBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(2-oxo-2-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}ethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-(2-oxo-2-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}ethyl)pyridin-2-one
• 别名: 3-methoxy-1-{2-oxo-2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.291634
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.022578679
• LogD (pH = 7.4): -0.022578392
• Log P: -0.022578388
• 摩尔折射率: 104.0754 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.54
• LOG S: -2.4
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6