N,N'-dicyclopropylhexanediamide | 548450-37-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: N,N'-dicyclopropylhexanediamide
• CAS: 548450-37-9
• 化学式: C₁₂H₂₀N₂O₂
• mdl: MFCD03402295
• 分子量: 224.303
• InChiKey: BHQDFPRHTCIAGO-UHFFFAOYSA-N

物化性质

• 熔点：
  181 °C(Solv: ethanol (64-17-5); ethyl ether (60-29-7))
• 沸点：
  516.2±20.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N,N'-dicyclopropylhexanediamide 在 diborane(6) 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 2.0h， 生成 3-[[6-[(2-cyanoethyl)cyclopropylamino]hexyl]cyclopropylamino]propionitrile
  参考文献：
  名称：

  Allosteric Modulators of the Tertiary Alkanebisamino-Type. Variation of the Substitution of the Middle Chain Nitrogens

  摘要：

  Synthesis pathways of high flexibility for variously substituted alkanebisamine-type allosteric modulators of musearinic receptors capable of passing the blood-brain barrier were developed starting either from N,N'-(hexane-1,6-diyl)bistosylamide or adipic acid chloride. Pharmacological evaluation of some representative compounds revealed the allosteric potency to fall in a submicromolar range.

  DOI：

  10.1007/s00706-004-0218-2
• 作为产物：
  描述：

  己二酰氯 、 环丙胺 在 吡啶 作用下， 以72%的产率得到N,N'-dicyclopropylhexanediamide
  参考文献：
  名称：

  Allosteric Modulators of the Tertiary Alkanebisamino-Type. Variation of the Substitution of the Middle Chain Nitrogens

  摘要：

  Synthesis pathways of high flexibility for variously substituted alkanebisamine-type allosteric modulators of musearinic receptors capable of passing the blood-brain barrier were developed starting either from N,N'-(hexane-1,6-diyl)bistosylamide or adipic acid chloride. Pharmacological evaluation of some representative compounds revealed the allosteric potency to fall in a submicromolar range.

  DOI：

  10.1007/s00706-004-0218-2

文献信息

• Allosteric Modulators of the Tertiary Alkanebisamino-Type. Variation of the Substitution of the Middle Chain Nitrogens
  作者：Rainer Pick、Seraina Duda-Johner、Christian Tr�nkle、Klaus Mohr、Ulrike Holzgrabe

  DOI：10.1007/s00706-004-0218-2

  日期：2004.12

  Synthesis pathways of high flexibility for variously substituted alkanebisamine-type allosteric modulators of musearinic receptors capable of passing the blood-brain barrier were developed starting either from N,N'-(hexane-1,6-diyl)bistosylamide or adipic acid chloride. Pharmacological evaluation of some representative compounds revealed the allosteric potency to fall in a submicromolar range.