1-methyl-8-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 506951
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)9-13-10-15(22(4)20-13)17(25)23-7-5-19(6-8-23)14(18(26)27)11-16(24)21(19)3/h10,12,14H,5-9,11H2,1-4H3,(H,26,27)
• InChIKey: SSUPWPWVLFFFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.727168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8159695
• LogD (pH = 7.4): -3.3324661
• Log P: -0.13973096
• 摩尔折射率: 110.6718 cm^3
• 极化性: 37.79724 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.93
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4