Octanoic acid N'-[(E)-3-((2R,3R,4S,5R,6R)-3,4,5-tris-benzyloxy-6-{(2R,3R,4S,5R,6R)-3,4,5-tris-benzyloxy-6-[(E)-3-(N'-octanoyl-hydrazino)-3-oxo-propenyl]-tetrahydro-pyran-2-yloxy}-tetrahydro-pyran-2-yl)-acryloyl]-hydrazide | 827026-10-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Octanoic acid N'-[(E)-3-((2R,3R,4S,5R,6R)-3,4,5-tris-benzyloxy-6-{(2R,3R,4S,5R,6R)-3,4,5-tris-benzyloxy-6-[(E)-3-(N'-octanoyl-hydrazino)-3-oxo-propenyl]-tetrahydro-pyran-2-yloxy}-tetrahydro-pyran-2-yl)-acryloyl]-hydrazide
• CAS: 827026-10-8
• 化学式: C₇₄H₉₀N₄O₁₃
• 分子量: 1243.55
• InChiKey: GDCBXTODSGLVNY-HFOFITDXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.09
• 重原子数：
  91.0
• 可旋转键数：
  36.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  199.47
• 氢给体数：
  4.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  Octanoic acid N'-[(E)-3-((2R,3R,4S,5R,6R)-3,4,5-tris-benzyloxy-6-{(2R,3R,4S,5R,6R)-3,4,5-tris-benzyloxy-6-[(E)-3-(N'-octanoyl-hydrazino)-3-oxo-propenyl]-tetrahydro-pyran-2-yloxy}-tetrahydro-pyran-2-yl)-acryloyl]-hydrazide 在 palladium dihydroxide 氢气 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以99%的产率得到
  参考文献：
  名称：

  Synthesis of trehalose-based compounds and their inhibitory activities against Mycobacterium smegmatis

  摘要：

  The synthesis of a library of trehalose-based compounds has been accomplished, and their activities against mycobacterium smegmatis have been determined. A preliminary structure-activity relationship (SAR) is reported. Despite not having a potent lead, one of the trehalose derivatives displays strong activity when applied with isoniazid (INH), which is known to have low sterilizing activity. The bacteriocidal nature of our compounds against Mycobacterium may be significant for the development of new therapies against tuberculosis. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.09.033
• 作为产物：
  描述：

  (E)-3-{(2R,3R,4S,5R,6R)-3,4,5-Tris-benzyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris-benzyloxy-6-((E)-2-methoxycarbonyl-vinyl)-tetrahydro-pyran-2-yloxy]-tetrahydro-pyran-2-yl}-acrylic acid methyl ester 在 lithium hydroxide 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 生成 Octanoic acid N'-[(E)-3-((2R,3R,4S,5R,6R)-3,4,5-tris-benzyloxy-6-{(2R,3R,4S,5R,6R)-3,4,5-tris-benzyloxy-6-[(E)-3-(N'-octanoyl-hydrazino)-3-oxo-propenyl]-tetrahydro-pyran-2-yloxy}-tetrahydro-pyran-2-yl)-acryloyl]-hydrazide
  参考文献：
  名称：

  Synthesis of trehalose-based compounds and their inhibitory activities against Mycobacterium smegmatis

  摘要：

  The synthesis of a library of trehalose-based compounds has been accomplished, and their activities against mycobacterium smegmatis have been determined. A preliminary structure-activity relationship (SAR) is reported. Despite not having a potent lead, one of the trehalose derivatives displays strong activity when applied with isoniazid (INH), which is known to have low sterilizing activity. The bacteriocidal nature of our compounds against Mycobacterium may be significant for the development of new therapies against tuberculosis. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.09.033