8-(2-ethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 686386
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC2(CN(C(C(=O)O)C2)C)CC1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C19H26N2O3/c1-3-14-6-4-5-7-15(14)17(22)21-10-8-19(9-11-21)12-16(18(23)24)20(2)13-19/h4-7,16H,3,8-13H2,1-2H3,(H,23,24)
• InChIKey: OIQCZEYZMITVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-ethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2-ethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.319389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41965428
• LogD (pH = 7.4): -0.42048046
• Log P: -0.41966143
• 摩尔折射率: 93.3375 cm^3
• 极化性: 35.766827 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.78
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3