(4aR,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate

• ChemBase编号: 158861
• 分子式: C22H23NO7
• 平均质量: 413.42052
• 单一同位素质量: 413.14745208
• SMILES: C1(O[C@H]2[C@@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)c1ccccc1)OC(OC2)c1ccccc1)O
• Canonical SMILES: CC(=O)N[C@@H]1C(O)O[C@H]2[C@@H]([C@@H]1OC(=O)c1ccccc1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C22H23NO7/c1-13(24)23-17-19(29-20(25)14-8-4-2-5-9-14)18-16(28-21(17)26)12-27-22(30-18)15-10-6-3-7-11-15/h2-11,16-19,21-22,26H,12H2,1H3,(H,23,24)/t16-,17-,18+,19-,21?,22?/m1/s1
• InChIKey: GFPZIAKCJILCRW-MLXPMVFZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• IUPAC传统名: (4aR,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• 别名: 2-(Acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-D-galactopyranose 3-Benzoate; 2-Acetamido-3-benzoyl-4,6-O-benzylidene-2-deoxy-D-galactopyranose

登记号

• PubChem SID: 162252996
• PubChem CID: 71312717

理论计算性质

• Acid pKa: 11.608759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.439804
• LogD (pH = 7.4): 2.4397786
• Log P: 2.4398048
• 摩尔折射率: 103.7303 cm^3
• 极化性: 41.582027 Å^3
• 极化表面积: 103.32 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: Choloroform; Dichloromethane
• 外观: White Solid