8-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 750647
• 分子式: C17H22N4O6
• 平均质量: 378.37978
• 单一同位素质量: 378.15393444
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C17H22N4O6/c1-18-11(9-12(22)19(2)16(18)27)14(24)21-6-4-17(5-7-21)10(15(25)26)8-13(23)20(17)3/h9-10H,4-8H2,1-3H3,(H,25,26)
• InChIKey: YKNWBJCVQDGCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-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: 4.074302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7950788
• LogD (pH = 7.4): -5.4717
• Log P: -2.3567786
• 摩尔折射率: 93.2767 cm^3
• 极化性: 35.202763 Å^3
• 极化表面积: 118.54 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: -0.93
• LOG S: -2.47
• 极化表面积: 121.92 Å^2
• 可自由旋转的化学键: 2