1,3-dimethyl-6-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 478082
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: CN1CC2(CCC1=O)CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H24N4O4/c1-18-11-17(5-4-13(18)22)6-8-21(9-7-17)15(24)12-10-14(23)20(3)16(25)19(12)2/h10H,4-9,11H2,1-3H3
• InChIKey: MGAXBEAVJRKEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(2-methyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]pyrimidine-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): -1.25536
• LogD (pH = 7.4): -1.2553595
• Log P: -1.2553595
• 摩尔折射率: 91.8457 cm^3
• 极化性: 34.549824 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.79
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 1