N-[(2R,4aR,6S,7R,8R,8aR)-8-hydroxy-6-methoxy-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 159153
• 分子式: C17H23NO7
• 平均质量: 353.36702
• 单一同位素质量: 353.14745208
• SMILES: [C@@H]12[C@@H]([C@@H]([C@H](O[C@@H]1CO[C@H](O2)c1ccc(cc1)OC)OC)NC(=O)C)O
• Canonical SMILES: CO[C@H]1O[C@@H]2CO[C@H](O[C@@H]2[C@@H]([C@@H]1NC(=O)C)O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H23NO7/c1-9(19)18-13-14(20)15-12(24-17(13)22-3)8-23-16(25-15)10-4-6-11(21-2)7-5-10/h4-7,12-17,20H,8H2,1-3H3,(H,18,19)/t12-,13-,14-,15+,16-,17+/m1/s1
• InChIKey: BQXAGUXLANKRHQ-IKIFYQGPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4aR,6S,7R,8R,8aR)-8-hydroxy-6-methoxy-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(2R,4aR,6S,7R,8R,8aR)-8-hydroxy-6-methoxy-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• 别名: Methyl 2-(Acetylamino)-2-deoxy-4,6-O-[(4-methoxyphenyl)methylene]-α-D-galactopyranoside; N-Acetyl-4,6-(p-methoxybenzylidene)-2-deoxy-1-O-methyl-α-D-galactosamine

登记号

• CAS号: 188666-34-4
• PubChem SID: 162253288
• PubChem CID: 71312827

理论计算性质

• Acid pKa: 12.141214
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.42995977
• LogD (pH = 7.4): 0.42995304
• Log P: 0.42996007
• 摩尔折射率: 85.1227 cm^3
• 极化性: 34.518078 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Crystalline Solid
• 熔点: 220-222°C