2-[3-[cyclohexyl[6-[cyclohexyl[3-(5-methyl-1,3-dioxo-1,3-dihydroisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 2-[3-[cyclohexyl[6-[cyclohexyl[3-(5-methyl-1,3-dioxo-1,3-dihydroisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione
• 英文别名: 2-[3-[Cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione
• 化学式: C₄₂H₅₈N₄O₄
• 分子量: 682.947
• InChiKey: AJIVYRHHGKFSDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.1
• 重原子数：
  50
• 可旋转键数：
  17
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  81.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-[[6-[(2-cyanoethyl)cyclohexylamino]hexyl]cyclohexylamino]propionitrile 在 diborane(6) 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 3.5h， 生成 2-[3-[cyclohexyl[6-[cyclohexyl[3-(5-methyl-1,3-dioxo-1,3-dihydroisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-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

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.