8-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 777326
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n12c(nc(cc1=O)CN1CCC3(CN(C(C(=O)O)C3)C)CC1)c(ccc2)O
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H24N4O4/c1-21-12-19(10-14(21)18(26)27)4-7-22(8-5-19)11-13-9-16(25)23-6-2-3-15(24)17(23)20-13/h2-3,6,9,14,24H,4-5,7-8,10-12H2,1H3,(H,26,27)
• InChIKey: IOKZNRWBMZPKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6487478
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.6597977
• LogD (pH = 7.4): -2.9632468
• Log P: -2.6270788
• 摩尔折射率: 102.7516 cm^3
• 极化性: 38.248367 Å^3
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.5
• LOG S: -4.41
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 3