1-(4-methanesulfonamido-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 666322
• 分子式: C13H16N2O5S
• 平均质量: 312.34154
• 单一同位素质量: 312.07799262
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(NS(=O)(=O)C)cc1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)C)NS(=O)(=O)C
• InChI: InChI=1S/C13H16N2O5S/c1-8-5-10(3-4-11(8)14-21(2,19)20)15-7-9(13(17)18)6-12(15)16/h3-5,9,14H,6-7H2,1-2H3,(H,17,18)
• InChIKey: HKZSFSZTIJARSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonamido-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(4-methanesulfonamido-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{3-methyl-4-[(methylsulfonyl)amino]phenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8061023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.129071
• LogD (pH = 7.4): -3.6928816
• Log P: -0.43276224
• 摩尔折射率: 74.7425 cm^3
• 极化性: 29.56656 Å^3
• 极化表面积: 103.78 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.88
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 3