9-hydroxy-3-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 522755
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C18H21N3O4/c22-14-4-1-9-21-15(14)19-12-13(17(21)24)16(23)20-8-2-5-18(7-10-20)6-3-11-25-18/h1,4,9,12,22H,2-3,5-8,10-11H2
• InChIKey: GFWGWXGXHCHMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.503893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32696617
• LogD (pH = 7.4): 0.32360494
• Log P: 0.32700947
• 摩尔折射率: 93.1371 cm^3
• 极化性: 34.75461 Å^3
• 极化表面积: 82.44 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: -0.05
• LOG S: -2.97
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 1