benzyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[4-chloro-3-(trifluoromethyl)phenyl]amino}oxane-2-carboxylate

• ChemBase编号: 164682
• 分子式: C26H25ClF3NO9
• 平均质量: 587.9262096
• 单一同位素质量: 587.11699373
• SMILES: c1(N[C@@H]2O[C@H]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OCc2ccccc2)ccc(c(c1)C(F)(F)F)Cl
• Canonical SMILES: CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@H](O[C@H]([C@H]1OC(=O)C)Nc1ccc(c(c1)C(F)(F)F)Cl)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H25ClF3NO9/c1-13(32)37-20-21(38-14(2)33)23(25(35)36-12-16-7-5-4-6-8-16)40-24(22(20)39-15(3)34)31-17-9-10-19(27)18(11-17)26(28,29)30/h4-11,20-24,31H,12H2,1-3H3/t20-,21-,22+,23-,24+/m0/s1
• InChIKey: XGMCENZSIIIQPY-OSFFKXSWSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[4-chloro-3-(trifluoromethyl)phenyl]amino}oxane-2-carboxylate
• IUPAC传统名: benzyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[4-chloro-3-(trifluoromethyl)phenyl]amino}oxane-2-carboxylate
• 别名: 1-[4-Chloro-3-(trifluoromethyl)phenyl]amino-1-deoxy-2,3,4-triacetate-β-D-glucopyranuronic Acid Benzyl Ester

登记号

• PubChem SID: 162258817
• PubChem CID: 71314826

理论计算性质

• Acid pKa: 11.853551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0279717
• LogD (pH = 7.4): 4.0279584
• Log P: 4.0279727
• 摩尔折射率: 131.396 cm^3
• 极化性: 51.348392 Å^3
• 极化表面积: 126.46 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Solid