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

• ChemBase编号: 161350
• 分子式: C29H33NO6
• 平均质量: 491.57542
• 单一同位素质量: 491.23078778
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OCc1ccccc1)NC(=O)C)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OC[C@@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C29H33NO6/c1-21(32)30-26-28(34-19-23-13-7-3-8-14-23)27(33-18-22-11-5-2-6-12-22)25(17-31)36-29(26)35-20-24-15-9-4-10-16-24/h2-16,25-29,31H,17-20H2,1H3,(H,30,32)/t25-,26-,27+,28-,29+/m1/s1
• InChIKey: IGXFHSXMXYYAEY-RQKPWJHBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5R,6R)-2,4,5-tris(benzyloxy)-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5R,6R)-2,4,5-tris(benzyloxy)-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: Benzyl 2-Acetamido-2-deoxy-3,4-di-O-benzyl-α-D-galactopyranoside

登记号

• PubChem SID: 162255485
• PubChem CID: 29972743

理论计算性质

• Acid pKa: 12.685149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.882224
• LogD (pH = 7.4): 3.8822224
• Log P: 3.8822246
• 摩尔折射率: 135.1161 cm^3
• 极化性: 53.630634 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 180-182°C