1,3-dimethyl-6-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 447701
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C19H28N4O4/c1-13(2)11-23-12-19(10-16(23)25)5-7-22(8-6-19)17(26)14-9-15(24)21(4)18(27)20(14)3/h9,13H,5-8,10-12H2,1-4H3
• InChIKey: ZVJKTNZTALJJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrimidine-2,4-dione
• 别名: 6-[(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45562604
• LogD (pH = 7.4): -0.455625
• Log P: -0.455625
• 摩尔折射率: 100.9889 cm^3
• 极化性: 38.20779 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.7
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 3