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

• ChemBase编号: 672740
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N2O5S/c1-19-16(21)11-15(17(22)23)18(19)7-9-20(10-8-18)12-13-3-5-14(6-4-13)26(2,24)25/h3-6,15H,7-12H2,1-2H3,(H,22,23)
• InChIKey: TXHHWFMAGFHRAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6858594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.873573
• LogD (pH = 7.4): -3.6471608
• Log P: -2.852959
• 摩尔折射率: 97.1974 cm^3
• 极化性: 38.414196 Å^3
• 极化表面积: 94.99 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: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.94
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4