4-methylbenzene-1-sulfonic acid benzyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 171164
• 分子式: C19H23NO6S
• 平均质量: 393.45402
• 单一同位素质量: 393.12460846
• SMILES: C1[C@H](CN[C@H]1C(=O)OCc1ccccc1)O.c1(ccc(cc1)S(=O)(=O)O)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.O[C@H]1CN[C@H](C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO3.C7H8O3S/c14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10-11,13-14H,6-8H2;2-5H,1H3,(H,8,9,10)/t10-,11-;/m1./s1
• InChIKey: YHFQLNADHUYVAF-NDXYWBNTSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylbenzene-1-sulfonic acid benzyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: toluenesulfonic acid benzyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate
• 别名: (2S,4R)-4-Hydroxy-proline Benzyl Ester, Toluene Sulfonic Acid Salt

登记号

• CAS号: 88501-00-2
• PubChem SID: 164227074
• PubChem CID: 13937519

理论计算性质

• Acid pKa: 14.824048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6638925
• LogD (pH = 7.4): 0.53385717
• Log P: 0.62552816
• 摩尔折射率: 58.7639 cm^3
• 极化性: 23.560062 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid