N-[(3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

• ChemBase编号: 90056
• 分子式: C8H16N2O4
• 平均质量: 204.22364
• 单一同位素质量: 204.111007
• SMILES: N1C[C@H]([C@H](O)[C@H]([C@@H]1CO)O)NC(=O)C
• Canonical SMILES: OC[C@@H]1NC[C@H]([C@@H]([C@H]1O)O)NC(=O)C
• InChI: InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m1/s1
• InChIKey: GBRAQQUMMCVTAV-KVPKETBZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
• 别名: 2-Acetamido-1,2-dideoxynojirimycin; N-[(3S,4R,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

登记号

• CAS号: 105265-96-1
• MDL号: MFCD00272688
• PubChem SID: 162076911
• PubChem CID: 71299564

理论计算性质

• Acid pKa: 13.125802
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -5.4755797
• LogD (pH = 7.4): -3.7568586
• Log P: -3.1737783
• 摩尔折射率: 47.6757 cm^3
• 极化性: 19.456116 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 227-228°C

安全信息

• 保存注意事项: Irritant/Store under Argon/Hygroscopic/Keep Cold

详细说明

Apollo Scientific Ltd - OR5840T

An analogue of deoxynojirimycin, found to be a potent inhibitor of a number of N-acetylglucosaminidases.