methyl (2S,4S)-4-(5-chlorothiophene-2-sulfonamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 793937
• 分子式: C11H15ClN2O4S2
• 平均质量: 338.8308
• 单一同位素质量: 338.01617665
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C11H15ClN2O4S2/c1-14-6-7(5-8(14)11(15)18-2)13-20(16,17)10-4-3-9(12)19-10/h3-4,7-8,13H,5-6H2,1-2H3/t7-,8-/m0/s1
• InChIKey: VHKFECJBWTUULJ-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(5-chlorothiophene-2-sulfonamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chlorothiophene-2-sulfonamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(5-chloro-2-thienyl)sulfonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.197696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2686759
• LogD (pH = 7.4): 1.2650067
• Log P: 1.3221112
• 摩尔折射率: 74.5277 cm^3
• 极化性: 30.88536 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: 2.07
• LOG S: -2.43
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4