8-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 436803
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCC2(CC1)CNC(=O)C2)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)7-12-8-13(20-16(24)19-12)15(23)21-5-3-17(4-6-21)9-14(22)18-10-17/h8,11H,3-7,9-10H2,1-2H3,(H,18,22)(H,19,20,24)
• InChIKey: UOROSAQCHYRNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(6-isobutyl-2-oxo-1,2-dihydro-4-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.627777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11787504
• LogD (pH = 7.4): -0.12011603
• Log P: -0.1178462
• 摩尔折射率: 90.1229 cm^3
• 极化性: 34.018707 Å^3
• 极化表面积: 90.87 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: 2
• Log P: -0.69
• LOG S: -2.35
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3