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

• ChemBase编号: 91975
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H]2OC(OC[C@H]2O[C@@H]1OCc1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2[C@@H]([C@@H]1O)OC(OC2)c1ccccc1
• InChI: InChI=1S/C22H25NO6/c1-14(24)23-18-19(25)20-17(13-27-21(29-20)16-10-6-3-7-11-16)28-22(18)26-12-15-8-4-2-5-9-15/h2-11,17-22,25H,12-13H2,1H3,(H,23,24)/t17-,18-,19-,20+,21?,22+/m1/s1
• InChIKey: NXGXFAKJUWEFEC-JPMMBXSKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,6S,7R,8R,8aR)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(4aR,6S,7R,8R,8aR)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• 别名: Benzyl-2-acetamido-2-deoxy-4,6-di-O-benzylidene-2-desoxy-alpha-D-galactopyranoside

登记号

• MDL号: MFCD01075196
• PubChem SID: 162078673
• PubChem CID: 11211715

理论计算性质

• Acid pKa: 12.454627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3121042
• LogD (pH = 7.4): 2.3121011
• Log P: 2.3121045
• 摩尔折射率: 103.2721 cm^3
• 极化性: 41.49513 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant