8-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 667154
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C18H20N4O4/c1-20-11-18(9-14(20)24)4-7-21(8-5-18)16(25)12-10-19-15-13(23)3-2-6-22(15)17(12)26/h2-3,6,10,23H,4-5,7-9,11H2,1H3
• InChIKey: BHDXDRMMOHEPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 9-hydroxy-3-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-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): -1.0411706
• LogD (pH = 7.4): -1.044257
• Log P: -1.0411308
• 摩尔折射率: 95.1475 cm^3
• 极化性: 35.29991 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: -0.96
• LOG S: -2.29
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 1