N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylselanyl)oxan-3-yl]acetamide

• ChemBase编号: 125188
• 分子式: C9H17NO5Se
• 平均质量: 298.19498
• 单一同位素质量: 299.02719365
• SMILES: O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]([Se]C)[C@@H]1NC(=O)C
• Canonical SMILES: C[Se][C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O
• InChI: InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1
• InChIKey: AZZZNYGPGINRNT-ZEBDFXRSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylselanyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylselanyl)oxan-3-yl]acetamide
• 别名: Methyl 2-(acetylamino)-2-deoxy-1-seleno-β-D-galactopyranoside; 1β-Methylseleno-N-acetyl-D-galactosamine

登记号

• CAS号: 526222-32-2
• PubChem SID: 162219538
• PubChem CID: 11551129
• Chemspider ID: 9725907
• 维基百科标题: 1β-Methylseleno-N-acetyl-D-galactosamine

理论计算性质

• Acid pKa: 12.210205
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.5869002
• LogD (pH = 7.4): -2.5869064
• Log P: -2.5869
• 摩尔折射率: 63.2175 cm^3
• 极化性: 20.781128 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true