methyl (2S,4S)-4-(3-cyanobenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 523588
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: S(=O)(=O)(N[C@H]1C[C@H](N(C1)C)C(=O)OC)c1cc(C#N)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C14H17N3O4S/c1-17-9-11(7-13(17)14(18)21-2)16-22(19,20)12-5-3-4-10(6-12)8-15/h3-6,11,13,16H,7,9H2,1-2H3/t11-,13-/m0/s1
• InChIKey: JSCRTVUSBQBVHB-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.46172887
• 摩尔折射率: 80.0189 cm^3
• 极化性: 31.956297 Å^3
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.903604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.330092
• LogD (pH = 7.4): 0.4585929

Provided by Chembridge

• Log P: 1.41
• LOG S: -2.02
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1