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

• ChemBase编号: 713536
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1n(ncc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C15H20N4O4/c1-17-12(20)9-10(14(22)23)15(17)4-7-19(8-5-15)13(21)11-3-6-16-18(11)2/h3,6,10H,4-5,7-9H2,1-2H3,(H,22,23)
• InChIKey: MATIMMZQFSPBJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.725114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.373937
• LogD (pH = 7.4): -4.8936424
• Log P: -1.5977764
• 摩尔折射率: 92.3038 cm^3
• 极化性: 30.571695 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.25
• LOG S: -0.93
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2