2-chloro-9-methyl-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 334592
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n12c(nc(c(c1=O)CN1CCC3(CC1)CCOCC3)Cl)c(ccc2)C
• Canonical SMILES: Clc1nc2c(C)cccn2c(=O)c1CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H24ClN3O2/c1-14-3-2-8-23-17(14)21-16(20)15(18(23)24)13-22-9-4-19(5-10-22)6-11-25-12-7-19/h2-3,8H,4-7,9-13H2,1H3
• InChIKey: QHJPXJDSBMVBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-9-methyl-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-9-methyl-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-9-methyl-3-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64510614
• LogD (pH = 7.4): 1.1281587
• Log P: 2.04137
• 摩尔折射率: 110.71 cm^3
• 极化性: 38.095333 Å^3
• 极化表面积: 45.14 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.01
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2