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

• ChemBase编号: 153930
• 分子式: C18H37NO4
• 平均质量: 331.49068
• 单一同位素质量: 331.27225867
• SMILES: CCCCCCCCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
• Canonical SMILES: CCCCCCCCCCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O
• InChI: InChI=1S/C18H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-16(21)18(23)17(22)15(19)14-20/h15-18,20-23H,2-14H2,1H3/t15-,16+,17-,18-/m1/s1
• InChIKey: TYXAKMAAZJJHCB-XMTFNYHQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S)-1-dodecyl-2-(hydroxymethyl)piperidine-3,4,5-triol
• IUPAC传统名: (2R,3R,4R,5S)-1-dodecyl-2-(hydroxymethyl)piperidine-3,4,5-triol
• 别名: N-Dodecyl-1-deoxynojirimycin

登记号

• CAS号: 79206-22-7
• MDL号: MFCD11045272
• PubChem SID: 162248069
• PubChem CID: 9818954

理论计算性质

• Acid pKa: 12.902188
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.39818886
• LogD (pH = 7.4): 1.3686355
• Log P: 2.377753
• 摩尔折射率: 92.5507 cm^3
• 极化性: 37.161064 Å^3
• 极化表面积: 84.16 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C18H37NO4

详细说明

Sigma Aldrich - 63971

Application
N-Dodecyl-1-deoxynojirimycin is used as an inhibitor of glucan synthesis at the level of glucosyltransferase (GTF-I) and related glucosidases. N-Dodecyl-1-deoxynojirimycin is used as an inhibitor of glucocerebrosidase(s).