7-methyl-2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 852277
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)13-18-9-12(14(22)19-13)15(23)21-8-6-17(10-21)5-4-7-20(3)16(17)24/h9,11H,4-8,10H2,1-3H3,(H,18,19,22)
• InChIKey: YRSXQLRTZGWYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-isopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 极化性: 34.018707 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.952287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08613876
• LogD (pH = 7.4): -0.096622154
• Log P: -0.08600018
• 摩尔折射率: 88.8539 cm^3

Provided by Chembridge

• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.32