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

• ChemBase编号: 164681
• 分子式: C20H19ClF3NO6
• 平均质量: 461.8161696
• 单一同位素质量: 461.08529967
• SMILES: c1(N[C@@H]2O[C@H]([C@H]([C@@H]([C@@H]2O)O)O)C(=O)OCc2ccccc2)ccc(c(c1)C(F)(F)F)Cl
• Canonical SMILES: O[C@H]1[C@H](O)[C@@H](O[C@H]([C@H]1O)Nc1ccc(c(c1)C(F)(F)F)Cl)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H19ClF3NO6/c21-13-7-6-11(8-12(13)20(22,23)24)25-18-16(28)14(26)15(27)17(31-18)19(29)30-9-10-4-2-1-3-5-10/h1-8,14-18,25-28H,9H2/t14-,15-,16+,17-,18+/m0/s1
• InChIKey: WBVJUTQEPDMZIJ-IECFSIQFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162258816
• PubChem CID: 71314825

理论计算性质

• Acid pKa: 11.773007
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.7045956
• LogD (pH = 7.4): 2.7045789
• Log P: 2.7045968
• 摩尔折射率: 103.9415 cm^3
• 极化性: 39.781498 Å^3
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Brown Solid