N,N'-bis(3-aminopropyl)-N,N'-bis(2-morpholin-4-ylethyl)hexane-1,6-diamine | 850481-18-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: N,N'-bis(3-aminopropyl)-N,N'-bis(2-morpholin-4-ylethyl)hexane-1,6-diamine
• CAS: 850481-18-4
• 化学式: C₂₄H₅₂N₆O₂
• 分子量: 456.716
• InChiKey: KKHAQNDHVHFYLG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.51
• 重原子数：
  32.0
• 可旋转键数：
  19.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  83.46
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  苯酐 、 N,N'-bis(3-aminopropyl)-N,N'-bis(2-morpholin-4-ylethyl)hexane-1,6-diamine 以 甲苯 为溶剂， 反应 2.0h， 以56%的产率得到2-[3-[[6-[[3-(1,3-dioxo-1,3-dihydroisoindol-2-yl)propyl](2-morpholin-4-ylethyl)amino]hexyl](2-morpholin-4-ylethyl)amino]propyl]isoindole-1,3-dione
  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：

  3-[[6-[(2-cyanoethyl)-(2-morpholin-4-ylethyl)amino]hexyl]-(2-morpholin-4-ylethyl)amino]propionitrile 在 diborane(6) 、 盐酸 作用下， 以 四氢呋喃 为溶剂， 反应 1.5h， 以57%的产率得到N,N'-bis(3-aminopropyl)-N,N'-bis(2-morpholin-4-ylethyl)hexane-1,6-diamine
  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