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

• ChemBase编号: 779630
• 分子式: C13H16N2O6S
• 平均质量: 328.34094
• 单一同位素质量: 328.07290724
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NS(=O)(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H16N2O6S/c1-21-11-4-3-9(6-10(11)14-22(2,19)20)15-7-8(13(17)18)5-12(15)16/h3-4,6,8,14H,5,7H2,1-2H3,(H,17,18)
• InChIKey: CKRZNQBQSCOVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2340457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3529677
• LogD (pH = 7.4): -4.761768
• Log P: -1.1038549
• 摩尔折射率: 76.1645 cm^3
• 极化性: 30.376253 Å^3
• 极化表面积: 113.01 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: 2
• Log P: 0.59
• LOG S: -2.1
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 4