8-(2-ethoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 375876
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H24N2O5/c1-3-26-15-7-5-4-6-13(15)17(23)21-10-8-19(9-11-21)14(18(24)25)12-16(22)20(19)2/h4-7,14H,3,8-12H2,1-2H3,(H,24,25)
• InChIKey: KUHWQWNREFOSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2-ethoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2-ethoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7620566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4853597
• LogD (pH = 7.4): -3.0259025
• Log P: 0.25349906
• 摩尔折射率: 94.7347 cm^3
• 极化性: 36.273026 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.52
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4