1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethan-1-amine

• ChemBase编号: 161391
• 分子式: C35H37NO5
• 平均质量: 551.67198
• 单一同位素质量: 551.26717329
• SMILES: [C@H]12C([C@H](O[C@@H]1OCc1ccccc1)C(N)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(O2)(C)C
• Canonical SMILES: NC([C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H37NO5/c1-34(2)40-31-30(39-33(32(31)41-34)37-23-25-15-7-3-8-16-25)29(36)24-38-35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-33H,23-24,36H2,1-2H3/t29?,30-,31?,32-,33+/m1/s1
• InChIKey: BTBAKPKYLDUOFM-WFBGGSSUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethan-1-amine
• IUPAC传统名: 1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethanamine
• 别名: Benzyl 5-Amino-5-R,S-deoxy-2,3-O-isopropylidene-6-O-trityl-α-D-glucofuranoside

登记号

• PubChem SID: 162255526
• PubChem CID: 71313765

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.929686
• LogD (pH = 7.4): 5.252885
• Log P: 6.8306847
• 摩尔折射率: 158.9531 cm^3
• 极化性: 62.893887 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Oil