9-hydroxy-3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 707507
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C18H21N3O5/c22-13-3-1-7-21-15(13)19-11-12(17(21)25)16(24)20-8-5-18(6-9-20)14(23)4-2-10-26-18/h1,3,7,11,14,22-23H,2,4-6,8-10H2
• InChIKey: VUFHVYGLBAXUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.541043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8207278
• LogD (pH = 7.4): -0.8238146
• Log P: -0.8206881
• 摩尔折射率: 94.455 cm^3
• 极化性: 35.4171 Å^3
• 极化表面积: 102.67 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: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.49
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 1