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

• ChemBase编号: 526076
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C19H30N4O3/c1-4-8-23-12-19(11-15(23)18(25)26)6-9-22(10-7-19)17(24)16-13(3)14(5-2)20-21-16/h15H,4-12H2,1-3H3,(H,20,21)(H,25,26)
• InChIKey: QEOFEGPRGQRDQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1834497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92908156
• LogD (pH = 7.4): -0.92915696
• Log P: -0.9289681
• 摩尔折射率: 100.7924 cm^3
• 极化性: 38.059208 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -4.52
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5