2-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 425858
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(CCC3)CCOC)CC1)c(ccc2)O
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H26N4O4/c1-28-11-10-23-7-3-5-20(19(23)27)6-9-22(14-20)13-15-12-17(26)24-8-2-4-16(25)18(24)21-15/h2,4,8,12,25H,3,5-7,9-11,13-14H2,1H3
• InChIKey: RULRQRCZAUMPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 9-hydroxy-2-{[7-(2-methoxyethyl)-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: 9.574402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.721127
• LogD (pH = 7.4): -0.96052235
• Log P: -0.16177341
• 摩尔折射率: 107.6425 cm^3
• 极化性: 39.950268 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.66
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5