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

• ChemBase编号: 403955
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1nc(nc(c1)C)C)CC2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-10-8-13(19-11(2)18-10)15(23)21-6-4-17(5-7-21)12(16(24)25)9-14(22)20(17)3/h8,12H,4-7,9H2,1-3H3,(H,24,25)
• InChIKey: SKZGDCNYIBRSCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6448166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7342377
• LogD (pH = 7.4): -4.2353325
• Log P: -0.9951301
• 摩尔折射率: 89.0311 cm^3
• 极化性: 33.713425 Å^3
• 极化表面积: 103.7 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: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.46
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2