(3R,5S)-1-benzoyl-5-(hydroxymethyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 291229
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: O=S(=O)(c1ccc(C)cc1)O[C@H]1CN(C(=O)c2ccccc2)[C@H](CO)C1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1ccccc1)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H21NO5S/c1-14-7-9-18(10-8-14)26(23,24)25-17-11-16(13-21)20(12-17)19(22)15-5-3-2-4-6-15/h2-10,16-17,21H,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: VHWRGWIUEDQGEA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzoyl-5-(hydroxymethyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: (3R,5S)-1-benzoyl-5-(hydroxymethyl)pyrrolidin-3-yl 4-methylbenzenesulfonate
• 别名: (3R,5S)-1-Benzoyl-5-(hydroxymethyl)pyrrolidin-3-yl 4-methylbenzenesulfonate

登记号

• CAS号: 31560-22-2
• PubChem SID: 180676760
• PubChem CID: 66570721

理论计算性质

• Acid pKa: 15.089021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4631147
• LogD (pH = 7.4): 2.4631147
• Log P: 2.463115
• 摩尔折射率: 97.6939 cm^3
• 极化性: 38.475296 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%