(3R,4R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride

• ChemBase编号: 170549
• 分子式: C8H18ClNO5
• 平均质量: 243.68522
• 单一同位素质量: 243.08735036
• SMILES: [C@@H]1([C@@H](C(CN(C1CO)CCO)O)O)O.Cl
• Canonical SMILES: OCCN1CC(O)[C@H]([C@@H](C1CO)O)O.Cl
• InChI: InChI=1S/C8H17NO5.ClH/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11;/h5-8,10-14H,1-4H2;1H/t5?,6?,7-,8-;/m1./s1
• InChIKey: QHWGCVIAMMMOPR-YSPZXBHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• IUPAC传统名: (3R,4R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• 别名: (2S,3R,4R,5S)-1-(2-Hydroxyethyl)-2-(hydroxymethyl)-3,4,5-piperidinetriol Hydrochloride; N-(2-Hydroxyethyl)-1-deoxy-L-idonojirimycin Hydrochloride

登记号

• PubChem SID: 164226459
• PubChem CID: 71749028

理论计算性质

• Acid pKa: 12.901322
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -5.2772155
• LogD (pH = 7.4): -3.6036737
• Log P: -3.1927972
• 摩尔折射率: 48.1614 cm^3
• 极化性: 19.51395 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Hygroscopic

详细说明

Toronto Research Chemicals - H942030

α-Glycosidase inhibitor.

参考文献

• van de Water, F., et al.: Drug Metab. Rev., 37, 443 (2005)
• Koepsell, H., et al.: Pharm. Res., 24, 1227 (2005)
• Jappar, D., et al.: Pharm. Res., 26, 172 (2005)