1-methyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 696461
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(cc(n1)C)NC)CC2
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c1-10-8-12(17-2)19-15(18-10)21-6-4-16(5-7-21)11(14(23)24)9-13(22)20(16)3/h8,11H,4-7,9H2,1-3H3,(H,23,24)(H,17,18,19)
• InChIKey: OCRQYCAPLZALSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6730607
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3426745
• LogD (pH = 7.4): -2.4844093
• Log P: -2.3501034
• 摩尔折射率: 90.7888 cm^3
• 极化性: 33.187195 Å^3
• 极化表面积: 98.66 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.31
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3