8-[(2,6-dimethylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 718429
• 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(cccc1C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c(C)cccc1C)C
• InChI: InChI=1S/C19H26N2O3/c1-13-5-4-6-14(2)15(13)12-21-9-7-19(8-10-21)16(18(23)24)11-17(22)20(19)3/h4-6,16H,7-12H2,1-3H3,(H,23,24)
• InChIKey: FCQWTJNJMPRIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-dimethylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2,6-dimethylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2,6-dimethylbenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7865918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0121367
• LogD (pH = 7.4): -1.0106546
• Log P: -1.0075476
• 摩尔折射率: 93.2762 cm^3
• 极化性: 35.90368 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: 2.24
• LOG S: -3.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3