8-(2-methoxybenzenesulfonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 574826
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(c1c(OC)cccc1)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C17H24N2O5S/c1-18-12-17(11-13(18)16(20)21)7-9-19(10-8-17)25(22,23)15-6-4-3-5-14(15)24-2/h3-6,13H,7-12H2,1-2H3,(H,20,21)
• InChIKey: ZEZLMKNQZPTBKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxybenzenesulfonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-methoxybenzenesulfonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-methoxyphenyl)sulfonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.76259613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7799094
• LogD (pH = 7.4): -1.783695
• Log P: -1.7798904
• 摩尔折射率: 93.238 cm^3
• 极化性: 37.184 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.22
• LOG S: -5.0
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3