tert-butyl (4aR,7S,8R,8aR)-7-acetamido-8-hydroxy-2-phenyl-octahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

• ChemBase编号: 158863
• 分子式: C20H28N2O6
• 平均质量: 392.44612
• 单一同位素质量: 392.19473663
• SMILES: [C@H]12[C@@H]([C@@H](CN([C@@H]1COC(O2)c1ccccc1)C(=O)OC(C)(C)C)NC(=O)C)O
• Canonical SMILES: CC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1
• InChI: InChI=1S/C20H28N2O6/c1-12(23)21-14-10-22(19(25)28-20(2,3)4)15-11-26-18(27-17(15)16(14)24)13-8-6-5-7-9-13/h5-9,14-18,24H,10-11H2,1-4H3,(H,21,23)/t14-,15+,16+,17+,18?/m0/s1
• InChIKey: FXVJOFLORWKFHJ-QHBCJLDCSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (4aR,7S,8R,8aR)-7-acetamido-8-hydroxy-2-phenyl-octahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
• IUPAC传统名: tert-butyl (4aR,7S,8R,8aR)-7-acetamido-8-hydroxy-2-phenyl-hexahydro-2H-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
• 别名: 2-Acetamido-4,6-O-benzylidene-N-(tert-butoxycarbonyl)-1,2,5-trideoxy-1,5-imino-D-glucitol

登记号

• CAS号: 1221795-90-9
• PubChem SID: 162252998
• PubChem CID: 14890668

理论计算性质

• Acid pKa: 13.34055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2744936
• LogD (pH = 7.4): 1.2744935
• Log P: 1.2744939
• 摩尔折射率: 99.5544 cm^3
• 极化性: 39.832603 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Foam
• 熔点: 188-189°C