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

• ChemBase编号: 92429
• 分子式: C10H21NO4
• 平均质量: 219.27804
• 单一同位素质量: 219.14705816
• SMILES: N1([C@H]([C@H]([C@@H](O)[C@@H](C1)O)O)CO)CCCC
• Canonical SMILES: CCCCN1C[C@@H](O)[C@@H]([C@@H]([C@@H]1CO)O)O
• InChI: InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9+,10-/m0/s1
• InChIKey: UQRORFVVSGFNRO-JLIMGVALSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5R)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
• 别名: N-(But-1-yl)deoxygalactonojirimycin; (2R,3S,4R,5S)-1-(But-1-yl)-2-(hydroxymethyl)-3,4,5-trihydroxypiperidine; (2R,3S,4R,5S)-1-(But-1-yl)-2-(hydroxymethyl)piperidine-3,4,5-triol

登记号

• CAS号: 141206-42-0
• MDL号: MFCD00269939
• PubChem SID: 162079127
• PubChem CID: 71299590

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

理化性质

• 熔点: 123-124°C

安全信息

• 保存注意事项: Harmful/Irritant/Hygroscopic/Store at -20°C/Store under Argon

详细说明

Apollo Scientific Ltd - OR9050T

An extremely potent & selective a-D-galactosidase inhibitor. Also a selective inhibitor of GlcCer synthesis.