methyl (2S,4R)-1-methyl-4-[(E)-2-phenylethenesulfonamido]pyrrolidine-2-carboxylate

• ChemBase编号: 492756
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)C(=O)OC)/C=C/c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H20N2O4S/c1-17-11-13(10-14(17)15(18)21-2)16-22(19,20)9-8-12-6-4-3-5-7-12/h3-9,13-14,16H,10-11H2,1-2H3/b9-8+/t13-,14+/m1/s1
• InChIKey: ZEYYEUBPJYCZMY-VRZZLATASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[(E)-2-phenylethenesulfonamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[(E)-2-phenylethenesulfonamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-({[(E)-2-phenylvinyl]sulfonyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.386097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59100056
• LogD (pH = 7.4): 0.8222498
• Log P: 0.82659346
• 摩尔折射率: 84.0738 cm^3
• 极化性: 33.628742 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: 1.82
• LOG S: -2.12
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5