N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(quinolin-8-yloxy)oxan-3-yl]acetamide

• ChemBase编号: 224263
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2ncccc2ccc1)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cccc3c2nccc3)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C17H20N2O6/c1-9(21)19-14-16(23)15(22)12(8-20)25-17(14)24-11-6-2-4-10-5-3-7-18-13(10)11/h2-7,12,14-17,20,22-23H,8H2,1H3,(H,19,21)/t12-,14-,15-,16-,17-/m1/s1
• InChIKey: AJLQASGWUOGLOB-LMHBHQSJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(quinolin-8-yloxy)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(quinolin-8-yloxy)oxan-3-yl]acetamide

登记号

• PubChem SID: 164280173
• PubChem CID: 52904991

理论计算性质

• Acid pKa: 12.230105
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.7295683
• LogD (pH = 7.4): -0.7287841
• Log P: -0.7287681
• 摩尔折射率: 85.2059 cm^3
• 极化性: 35.427982 Å^3
• 极化表面积: 121.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds