N-[(2R,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide

• ChemBase编号: 161351
• 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]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)OCc1ccccc1)O
• Canonical SMILES: CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H]([C@H]([C@@H]1OCc1ccccc1)O)COCc1ccccc1
• InChI: InChI=1S/C29H33NO6/c1-21(31)30-26-28(34-18-23-13-7-3-8-14-23)27(32)25(20-33-17-22-11-5-2-6-12-22)36-29(26)35-19-24-15-9-4-10-16-24/h2-16,25-29,32H,17-20H2,1H3,(H,30,31)/t25-,26-,27-,28-,29-/m1/s1
• InChIKey: JUMIDJUZUBPQHV-HWVUQVAQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide
• 别名: Phenylmethyl 2-(Acetylamino)-2-deoxy-3,6-bis-O-(phenylmethyl)-β-D-glucopyranoside; Benzyl 2-Acetamido-2-deoxy-3,6-di-O-benzyl-β-D-glucopyranoside

登记号

• CAS号: 62867-63-4
• PubChem SID: 162255486
• PubChem CID: 12903257

理论计算性质

• Acid pKa: 12.47932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.882224
• LogD (pH = 7.4): 3.8822212
• Log P: 3.8822246
• 摩尔折射率: 135.1161 cm^3
• 极化性: 53.63064 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: Chloroform; Dichloromethane
• 外观: White Solid
• 熔点: 173-174°C

安全信息

• 保存条件: -20°C Freezer