(2R,3R,4S,5R)-4,6-bis(benzyloxy)-5-methoxy-2-methyloxan-3-amine

• ChemBase编号: 161398
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: O1C([C@H]([C@H]([C@@H]([C@@H]1C)N)OCc1ccccc1)OC)OCc1ccccc1
• Canonical SMILES: CO[C@@H]1C(OCc2ccccc2)O[C@H]([C@H]([C@@H]1OCc1ccccc1)N)C
• InChI: InChI=1S/C21H27NO4/c1-15-18(22)19(24-13-16-9-5-3-6-10-16)20(23-2)21(26-15)25-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14,22H2,1-2H3/t15-,18-,19+,20-,21?/m1/s1
• InChIKey: QFMDGEXHHDCMBN-IJFYFLOXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162255533
• PubChem CID: 71313766

理论计算性质

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46735063
• LogD (pH = 7.4): 1.7415562
• Log P: 3.3858147
• 摩尔折射率: 99.516 cm^3
• 极化性: 40.054455 Å^3
• 极化表面积: 62.94 Å^2

分子性质

理化性质

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