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

• ChemBase编号: 499999
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(cc(n1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H22N4O3/c1-10-8-11(2)18-15(17-10)20-6-4-16(5-7-20)12(14(22)23)9-13(21)19(16)3/h8,12H,4-7,9H2,1-3H3,(H,22,23)
• InChIKey: KIQHPMJBDKSHKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6651464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9919319
• LogD (pH = 7.4): -3.4071007
• Log P: -1.5447406
• 摩尔折射率: 84.873 cm^3
• 极化性: 31.956402 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: 1.56
• LOG S: -2.85
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2