methyl (2S,4S)-4-(4-chlorobenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 515942
• 分子式: C13H17ClN2O4S
• 平均质量: 332.80308
• 单一同位素质量: 332.05975571
• SMILES: S(=O)(=O)(N[C@H]1C[C@H](N(C1)C)C(=O)OC)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClN2O4S/c1-16-8-10(7-12(16)13(17)20-2)15-21(18,19)11-5-3-9(14)4-6-11/h3-6,10,12,15H,7-8H2,1-2H3/t10-,12-/m0/s1
• InChIKey: GSGSKOUCCBALDP-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(4-chlorobenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(4-chlorobenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(4-chlorophenyl)sulfonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.617747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0675546
• LogD (pH = 7.4): 1.2052433
• Log P: 1.2096773
• 摩尔折射率: 79.1021 cm^3
• 极化性: 32.033962 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.58
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4