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

• ChemBase编号: 774259
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H22N2O6S/c1-11-3-4-14(13(9-11)25-2)26(23,24)19-7-5-17(6-8-19)12(16(21)22)10-15(20)18-17/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: RMHISHPDEFEATR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.327913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2145126
• LogD (pH = 7.4): -3.4782124
• Log P: -0.05817311
• 摩尔折射率: 93.2101 cm^3
• 极化性: 36.86939 Å^3
• 极化表面积: 113.01 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: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.41
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 3