N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 161375
• 分子式: C15H20FNO5
• 平均质量: 313.3214032
• 单一同位素质量: 313.13255097
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OCc1ccccc1)NC(=O)C)O)F
• Canonical SMILES: OC[C@@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1F)O)NC(=O)C
• InChI: InChI=1S/C15H20FNO5/c1-9(19)17-13-14(20)12(16)11(7-18)22-15(13)21-8-10-5-3-2-4-6-10/h2-6,11-15,18,20H,7-8H2,1H3,(H,17,19)/t11-,12-,13-,14+,15+/m1/s1
• InChIKey: HAJHAJQQMKGKKF-ZSAUSMIDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: Phenylmethyl 2-(Acetylamino)-2,4-dideoxy-4-fluoro-α-D-glucopyranoside; Benzyl 2-Acetamido-2,4-dideoxy-4-fluoro-α-D-glucopyranose

登记号

• CAS号: 290819-73-7
• PubChem SID: 162255510
• PubChem CID: 71313757

理论计算性质

• Acid pKa: 12.054412
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.03811665
• LogD (pH = 7.4): 0.03810834
• Log P: 0.038116984
• 摩尔折射率: 74.6964 cm^3
• 极化性: 29.834322 Å^3
• 极化表面积: 88.02 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: Acetone; Methanol
• 外观: White Solid