N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylquinolin-7-yl)oxy]oxan-3-yl]acetamide

• ChemBase编号: 211295
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc2nc(ccc2cc1)C)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)nc(cc3)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C18H22N2O6/c1-9-3-4-11-5-6-12(7-13(11)19-9)25-18-15(20-10(2)22)17(24)16(23)14(8-21)26-18/h3-7,14-18,21,23-24H,8H2,1-2H3,(H,20,22)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: XLYKDJGYNCNICZ-DUQPFJRNSA-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-[(2-methylquinolin-7-yl)oxy]oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylquinolin-7-yl)oxy]oxan-3-yl]acetamide

登记号

• PubChem SID: 164267205
• PubChem CID: 8015735

理论计算性质

• Acid pKa: 12.245396
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.8102806
• LogD (pH = 7.4): -0.60088295
• Log P: -0.597398
• 摩尔折射率: 89.7974 cm^3
• 极化性: 37.179028 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