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

• ChemBase编号: 486088
• 分子式: C14H17ClN4O4
• 平均质量: 340.76218
• 单一同位素质量: 340.09383272
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1nn(cc1Cl)C)C(=O)O
• InChI: InChI=1S/C14H17ClN4O4/c1-18-7-9(15)11(17-18)12(21)19-4-2-14(3-5-19)8(13(22)23)6-10(20)16-14/h7-8H,2-6H2,1H3,(H,16,20)(H,22,23)
• InChIKey: GUQACIFEZXFRCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.610211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6370978
• LogD (pH = 7.4): -4.09102
• Log P: -0.75155866
• 摩尔折射率: 91.9624 cm^3
• 极化性: 30.752468 Å^3
• 极化表面积: 104.53 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: 2
• Log P: -1.85
• LOG S: -1.42
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2