(3S,4S)-1-[benzyl(methyl)sulfamoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 831851
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N(Cc1ccccc1)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H22N2O4S/c1-17(9-12-5-3-2-4-6-12)23(21,22)18-10-14(13-7-8-13)15(11-18)16(19)20/h2-6,13-15H,7-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: AGANRRXLQQBBPU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[benzyl(methyl)sulfamoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[benzyl(methyl)sulfamoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[benzyl(methyl)amino]sulfonyl}-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9908395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47316763
• LogD (pH = 7.4): -2.11917
• Log P: 1.0451576
• 摩尔折射率: 86.4869 cm^3
• 极化性: 34.672535 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.96
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4