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

• ChemBase编号: 793418
• 分子式: C12H21N3O5S
• 平均质量: 319.37724
• 单一同位素质量: 319.12019179
• SMILES: S(=O)(=O)(N1CCC2(C(C(=O)O)CC(=O)N2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C12H21N3O5S/c1-3-14(2)21(19,20)15-6-4-12(5-7-15)9(11(17)18)8-10(16)13-12/h9H,3-8H2,1-2H3,(H,13,16)(H,17,18)
• InChIKey: IUCOPFLGOBIMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[ethyl(methyl)sulfamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[ethyl(methyl)sulfamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[ethyl(methyl)amino]sulfonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.810341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8726463
• LogD (pH = 7.4): -5.437991
• Log P: -2.1803436
• 摩尔折射率: 74.8734 cm^3
• 极化性: 30.120867 Å^3
• 极化表面积: 107.02 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: 2
• Log P: -2.39
• LOG S: -0.8
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2