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

• ChemBase编号: 161594
• 分子式: C25H31NO8S
• 平均质量: 505.58054
• 单一同位素质量: 505.17703796
• SMILES: [C@H]1(C(CN(C2[C@H]1OC(OC2)c1ccccc1)C(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(cc1)C)O
• Canonical SMILES: O[C@@H]1C(CN(C2[C@H]1OC(OC2)c1ccccc1)C(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H31NO8S/c1-16-10-12-18(13-11-16)35(29,30)34-20-14-26(24(28)33-25(2,3)4)19-15-31-23(32-22(19)21(20)27)17-8-6-5-7-9-17/h5-13,19-23,27H,14-15H2,1-4H3/t19?,20?,21-,22-,23?/m1/s1
• InChIKey: CXRUUTCENMQYHA-AGBOTNNSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162255729
• PubChem CID: 57369178

理论计算性质

• Acid pKa: 13.051384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.126641
• LogD (pH = 7.4): 4.12664
• Log P: 4.126641
• 摩尔折射率: 126.3958 cm^3
• 极化性: 51.130943 Å^3
• 极化表面积: 111.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid-Foam
• 熔点: 60°C