(2R,3R,4S,5R)-3-azido-4,6-bis(benzyloxy)-5-methoxy-2-methyloxane

• ChemBase编号: 161411
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: O1C([C@H]([C@H]([C@@H]([C@@H]1C)N=[N+]=[N-])OCc1ccccc1)OC)OCc1ccccc1
• Canonical SMILES: [N-]=[N+]=N[C@@H]1[C@H](C)OC([C@H]([C@H]1OCc1ccccc1)OC)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-15-18(23-24-22)19(26-13-16-9-5-3-6-10-16)20(25-2)21(28-15)27-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3/t15-,18-,19+,20-,21?/m1/s1
• InChIKey: LKPLZOKFVZYWHM-IJFYFLOXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-3-azido-4,6-bis(benzyloxy)-5-methoxy-2-methyloxane
• IUPAC传统名: (2R,3R,4S,5R)-3-azido-4,6-bis(benzyloxy)-5-methoxy-2-methyloxane
• 别名: Benzyl 4-Azido-4,6-dideoxy-2-O-methyl-3-O-benzyl-D-glucopyranoside

登记号

• PubChem SID: 162255546
• PubChem CID: 71313771

理论计算性质

• Acid pKa: 15.958937
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.198995
• LogD (pH = 7.4): 4.198995
• Log P: 4.3130407
• 摩尔折射率: 104.151 cm^3
• 极化性: 40.79434 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Oil