benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate | 1287277-73-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
• CAS: 1287277-73-9
• 化学式: C₇₄H₈₅N₇O₂₄
• 分子量: 1456.52
• InChiKey: FQLRVHJENLPMSL-GNMZMDIWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  105
• 可旋转键数：
  29
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  415
• 氢给体数：
  11
• 氢受体数：
  25

反应信息

• 作为反应物：
  描述：

  benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate 、 2-溴乙醇 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 113.0h， 生成 benzyl (4aS,6R,7R,8R,8aS)-8-hydroxy-6-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-6-[(2R,3R,5R,6R)-5-hydroxy-6-[(2-hydroxyethylamino)methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
  参考文献：
  名称：

  [EN] ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS
  [FR] ANALOGUES D'AMINOGLYCOSIDE ANTIBACTÉRIENS

  摘要：

  公开号：

  WO2011044538A9
• 作为产物：
  描述：

  在 水 、 lithium hydroxide 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 27.0h， 生成 benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
  参考文献：
  名称：

  [EN] ANTIBACTERIAL AMINOGLYCOSIDE ANALOGS
  [FR] ANALOGUES D'AMINOGLYCOSIDE ANTIBACTÉRIENS

  摘要：

  公开号：

  WO2011044538A9