1-methyl-8-(2-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 467485
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(ncc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccnc(n1)C)C
• InChI: InChI=1S/C15H20N4O3/c1-10-16-6-3-12(17-10)19-7-4-15(5-8-19)11(14(21)22)9-13(20)18(15)2/h3,6,11H,4-5,7-9H2,1-2H3,(H,21,22)
• InChIKey: JXXPLRVZZWGWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(2-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-(2-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-(2-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7686164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9543871
• LogD (pH = 7.4): -2.8869114
• Log P: -1.9118171
• 摩尔折射率: 80.6819 cm^3
• 极化性: 30.199154 Å^3
• 极化表面积: 86.63 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: -0.26
• LOG S: -2.51
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2