methyl (2S,4S)-4-[2-(methoxycarbonyl)thiophene-3-sulfonamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 482122
• 分子式: C13H18N2O6S2
• 平均质量: 362.42182
• 单一同位素质量: 362.06062831
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)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)c1ccsc1C(=O)OC
• InChI: InChI=1S/C13H18N2O6S2/c1-15-7-8(6-9(15)12(16)20-2)14-23(18,19)10-4-5-22-11(10)13(17)21-3/h4-5,8-9,14H,6-7H2,1-3H3/t8-,9-/m0/s1
• InChIKey: WNGQNSPOHCUODU-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-(methoxycarbonyl)thiophene-3-sulfonamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-(methoxycarbonyl)thiophene-3-sulfonamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-({[2-(methoxycarbonyl)-3-thienyl]sulfonyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.708305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42614418
• LogD (pH = 7.4): 0.5022271
• Log P: 0.521991
• 摩尔折射率: 83.2125 cm^3
• 极化性: 33.40502 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.17
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6