5-oxo-1-(3-sulfamoylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 274622
• 分子式: C11H12N2O5S
• 平均质量: 284.28838
• 单一同位素质量: 284.04669249
• SMILES: S(=O)(=O)(c1cc(N2C(=O)CC(C2)C(=O)O)ccc1)N
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C11H12N2O5S/c12-19(17,18)9-3-1-2-8(5-9)13-6-7(11(15)16)4-10(13)14/h1-3,5,7H,4,6H2,(H,15,16)(H2,12,17,18)
• InChIKey: OQZBIRJTOGZMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(3-sulfamoylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-(3-sulfamoylphenyl)pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-(3-sulfamoylphenyl)pyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD09812624
• PubChem SID: 164330532
• PubChem CID: 18069603

理论计算性质

• Acid pKa: 3.2628276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9313736
• LogD (pH = 7.4): -4.147817
• Log P: -0.71329206
• 摩尔折射率: 65.176 cm^3
• 极化性: 25.969805 Å^3
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 168 - 170°C
• 疏水性(logP): -0.116

产品相关信息

• 纯度: 95%