8-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 618772
• 分子式: C15H20ClN5O3
• 平均质量: 353.804
• 单一同位素质量: 353.12546721
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(nc(c1Cl)C)N)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1nc(N)nc(c1Cl)C)C
• InChI: InChI=1S/C15H20ClN5O3/c1-8-11(16)12(19-14(17)18-8)21-5-3-15(4-6-21)9(13(23)24)7-10(22)20(15)2/h9H,3-7H2,1-2H3,(H,23,24)(H2,17,18,19)
• InChIKey: JBAPYGAJRJNRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6948588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.029166
• LogD (pH = 7.4): -2.4644122
• Log P: -2.0139759
• 摩尔折射率: 90.1002 cm^3
• 极化性: 33.322113 Å^3
• 极化表面积: 112.65 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: 2
• Log P: 1.21
• LOG S: -2.81
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 2