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

• ChemBase编号: 617392
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C19H23N3O5/c1-26-15-5-3-11-27-19(15)6-9-21(10-7-19)17(24)13-12-20-16-14(23)4-2-8-22(16)18(13)25/h2,4,8,12,15,23H,3,5-7,9-11H2,1H3
• InChIKey: NLMKLBSAMQQNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-{5-methoxy-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-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-[(5-methoxy-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: 9.541059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1776013
• LogD (pH = 7.4): -0.18068793
• Log P: -0.17756163
• 摩尔折射率: 99.2062 cm^3
• 极化性: 37.315323 Å^3
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.18
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 2