octahydroindolizine-1,6,7,8-tetrol

• ChemBase编号: 103097
• 分子式: C8H15NO4
• 平均质量: 189.209
• 单一同位素质量: 189.10010797
• SMILES: OC1CCN2CC(O)C(O)C(O)C12
• Canonical SMILES: OC1C(O)CN2C(C1O)C(O)CC2
• InChI: InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2
• InChIKey: JDVVGAQPNNXQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: octahydroindolizine-1,6,7,8-tetrol
• IUPAC传统名: castanospermine
• 别名: 1,6,7,8-Tetrahydroxyoctahydroindolizidine; (1S,6S,7R,8R,8aR)-Octahydro-1,6,7,8-indolizinetetrol; CASTANOSPERMINE

登记号

• CAS号: 79831-76-8
• PubChem SID: 162090617
• PubChem CID: 2592

理论计算性质

• Acid pKa: 12.890403
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.7346234
• LogD (pH = 7.4): -4.122846
• Log P: -2.5544934
• 摩尔折射率: 44.4357 cm^3
• 极化性: 18.122393 Å^3
• 极化表面积: 84.16 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 212°C

安全信息

• 保存条件: 2-8°C, Desiccate
• RTECS编号: NM2408333

详细说明

MP Biomedicals - 02150570

Lyophilized powder
Under desiccant
A potent α and β-glucosidase inhibitor. Also known to cause accumulation of high mannose glycoproteins, such as concanavalin A.