7-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 837036
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n12c(nc(cc1=O)CN1CC3(OC(=O)NC3)CCC1)c(ccc2)O
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C16H18N4O4/c21-12-3-1-6-20-13(22)7-11(18-14(12)20)8-19-5-2-4-16(10-19)9-17-15(23)24-16/h1,3,6-7,21H,2,4-5,8-10H2,(H,17,23)
• InChIKey: YEZOMTLDHZVGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 9-hydroxy-2-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.62087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.57162
• LogD (pH = 7.4): -0.15886436
• Log P: 0.014113443
• 摩尔折射率: 88.1351 cm^3
• 极化性: 32.623085 Å^3
• 极化表面积: 94.47 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: 2
• Log P: 0.81
• LOG S: -2.3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 2