2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 817973
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n12c(nc(cc1=O)CN1CCC3(CC1)OCCCC3O)cc(cc2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H25N3O3/c1-14-4-7-22-17(11-14)20-15(12-18(22)24)13-21-8-5-19(6-9-21)16(23)3-2-10-25-19/h4,7,11-12,16,23H,2-3,5-6,8-10,13H2,1H3
• InChIKey: CGQIKINEDRXMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-8-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6770983
• LogD (pH = 7.4): -0.043358244
• Log P: 0.30575415
• 摩尔折射率: 98.1693 cm^3
• 极化性: 36.866844 Å^3
• 极化表面积: 65.37 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.38
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2