8-acetyl-2-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 746877
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)8-15-9-16(21-20-15)11-23-12-19(10-17(23)18(25)26)4-6-22(7-5-19)14(3)24/h9,13,17H,4-8,10-12H2,1-3H3,(H,20,21)(H,25,26)
• InChIKey: SQHVWJNAXHWKSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3603293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6612928
• LogD (pH = 7.4): -1.6927166
• Log P: -1.6610618
• 摩尔折射率: 99.6259 cm^3
• 极化性: 38.336224 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: 1.08
• LOG S: -4.83
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5