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

• ChemBase编号: 499295
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-3-14-6-4-5-7-15(14)13-21-10-8-19(9-11-21)16(18(23)24)12-17(22)20(19)2/h4-7,16H,3,8-13H2,1-2H3,(H,23,24)
• InChIKey: LMZKCQJEECSMNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8573568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.081321
• LogD (pH = 7.4): -1.0816654
• Log P: -1.076031
• 摩尔折射率: 92.836 cm^3
• 极化性: 35.97913 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.58
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4