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

• ChemBase编号: 633067
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(N1CCC2(C(CC(=O)N2C)C(=O)O)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C18H24N2O5S/c1-12-4-5-15(13(2)10-12)26(24,25)20-8-6-18(7-9-20)14(17(22)23)11-16(21)19(18)3/h4-5,10,14H,6-9,11H2,1-3H3,(H,22,23)
• InChIKey: PZGBUNRAIVAVKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5714185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.08633
• LogD (pH = 7.4): -2.5162082
• Log P: 0.8365956
• 摩尔折射率: 96.6848 cm^3
• 极化性: 37.898148 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.76
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2