7-(2-hydroxyethyl)-2-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 401103
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(CCC3)CCO)CC1)cccc2
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-11-10-22-7-3-5-19(18(22)26)6-9-21(14-19)13-15-12-17(25)23-8-2-1-4-16(23)20-15/h1-2,4,8,12,24H,3,5-7,9-11,13-14H2
• InChIKey: SVUQWTYAINHJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2275352
• LogD (pH = 7.4): -1.4797516
• Log P: -0.3362174
• 摩尔折射率: 100.9239 cm^3
• 极化性: 37.397255 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.41
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4