(4S,5R)-3-[(tert-butoxy)carbonyl]-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

• ChemBase编号: 796509
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: O1C(N([C@H]([C@@H]1C(=O)O)c1ccccc1)C(=O)OC(C)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1O[C@H]([C@@H](N1C(=O)OC(C)(C)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
• InChIKey: MSVWUXLRSKRKFZ-PAMZHZACSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5R)-3-[(tert-butoxy)carbonyl]-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
• IUPAC传统名: (4S,5R)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
• 别名: (4S,5R)-3-(tert-Butoxycarbonyl)-2-(4-Methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid

登记号

• CAS号: 196404-55-4

理论计算性质

• Acid pKa: 3.6175127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3602128
• LogD (pH = 7.4): 0.90182596
• Log P: 4.2386737
• 摩尔折射率: 104.6891 cm^3
• 极化性: 41.410305 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%