methyl (2S,4R)-4-[(3-chlorophenyl)methanesulfonamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 594859
• 分子式: C14H19ClN2O4S
• 平均质量: 346.82966
• 单一同位素质量: 346.07540578
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)C(=O)OC)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NS(=O)(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H19ClN2O4S/c1-17-8-12(7-13(17)14(18)21-2)16-22(19,20)9-10-4-3-5-11(15)6-10/h3-6,12-13,16H,7-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: MEQQMPJAJHDPSZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[(3-chlorophenyl)methanesulfonamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[(3-chlorophenyl)methanesulfonamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(3-chlorobenzyl)sulfonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.136878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.754874
• LogD (pH = 7.4): 0.9675424
• Log P: 0.9718136
• 摩尔折射率: 83.6895 cm^3
• 极化性: 33.885853 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.43
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5