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

• ChemBase编号: 92462
• 分子式: C10H22ClNO4
• 平均质量: 255.73898
• 单一同位素质量: 255.12373587
• SMILES: N1([C@H]([C@@H]([C@@H](O)[C@@H](C1)O)O)CO)CCCC.Cl
• Canonical SMILES: CCCCN1C[C@@H](O)[C@@H]([C@H]([C@@H]1CO)O)O.Cl
• InChI: InChI=1S/C10H21NO4.ClH/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12;/h7-10,12-15H,2-6H2,1H3;1H/t7-,8+,9-,10-;/m0./s1
• InChIKey: QPAFAUYWVZMWPR-KHTMYQNFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• IUPAC传统名: (2S,3S,4S,5R)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• 别名: Miglustat hydrochloride; N-(n-Butyl)deoxynojirimycin hydrochloride; (2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride

登记号

• CAS号: 210110-90-0
• MDL号: MFCD00269940
• PubChem SID: 162079160
• PubChem CID: 71299591

理论计算性质

• Acid pKa: 12.902159
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.0550327
• LogD (pH = 7.4): -2.3039815
• Log P: -1.1787962
• 摩尔折射率: 55.7427 cm^3
• 极化性: 22.479631 Å^3
• 极化表面积: 84.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - OR9100T

An inhibitor of a-glucosidase 1 as well as an inhibitor ofHIV cytopathicity. It has recently been used to retard lipid storage in the central nervous system of an animal model Tay-Sachs disease.