9-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 367036
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C19H22N4O4/c1-21-12-19(5-4-15(21)25)6-9-22(10-7-19)17(26)13-11-20-16-14(24)3-2-8-23(16)18(13)27/h2-3,8,11,24H,4-7,9-10,12H2,1H3
• InChIKey: PVZIQMWNBQSBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.541059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5966019
• LogD (pH = 7.4): -0.5996884
• Log P: -0.59656215
• 摩尔折射率: 99.7485 cm^3
• 极化性: 37.12987 Å^3
• 极化表面积: 93.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.59
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 1