(1S,2R,8S,8aS)-octahydroindolizine-1,2,8-triol

• ChemBase编号: 1800
• 分子式: C8H15NO3
• 平均质量: 173.2096
• 单一同位素质量: 173.10519335
• SMILES: O[C@H]1CCCN2C[C@@H](O)[C@@H](O)[C@H]12
• Canonical SMILES: O[C@@H]1CN2[C@H]([C@@H]1O)[C@@H](O)CCC2
• InChI: InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6+,7-,8+/m0/s1
• InChIKey: FXUAIOOAOAVCGD-FKSUSPILSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,8S,8aS)-octahydroindolizine-1,2,8-triol
• IUPAC传统名: @swainsonine
• 别名: Swainsonine

登记号

• CAS号: 72741-87-8
• PubChem SID: 160965256; 46506581
• PubChem CID: 10975968

理论计算性质

JChem

• Acid pKa: 13.284674
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.78174
• LogD (pH = 7.4): -3.4669168
• Log P: -1.4067957
• 摩尔折射率: 43.1178 cm^3
• 极化性: 17.444298 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.52
• LOG S: 0.88
• 溶解度: 1.32e+03 g/l

详细说明

DrugBank - DB02034

• Drug Groups: experimental
• Description: An indolizidine alkaloid from the plant Swainsona canescens that is a potent alpha-mannosidase inhibitor. Swainsonine also exhibits antimetastatic, antiproliferative, and immunomodulatory activity. [PubChem]
• External Links: Wikipedia