1,4,8,11-tetrahexanoyl-1,4,8,11-tetraazacyclotetradecane

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 1,4,8,11-tetrahexanoyl-1,4,8,11-tetraazacyclotetradecane
• 英文别名: N,N',N'',N'''-tetraxexanoylcyclam；1-(4,8,11-Trihexanoyl-1,4,8,11-tetraaza-cyclotetradec-1-yl)-hexan-1-one；1-[4,8,11-tri(hexanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]hexan-1-one
• 化学式: C₃₄H₆₄N₄O₄
• 分子量: 592.907
• InChiKey: UWMGZNVJZFDLBS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  42
• 可旋转键数：
  16
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  81.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,4,8,11-tetrahexanoyl-1,4,8,11-tetraazacyclotetradecane 在 硼烷四氢呋喃络合物 作用下， 以78%的产率得到N,N',N'',N'''-tetrahexylcyclam
  参考文献：
  名称：

  Transport of the highly charged myo-inositol hexakisphosphate molecule across the red blood cell membrane: a phase transfer and biological study

  摘要：

  To address the problem or delivering highly charged small molecules, Such as phytic acid (InsP(6) or IHP), across biological membranes, we investigated an approach based on a non-covalent interaction between transport molecule(s) and IHP. Thus, we synthesized a collection of compounds containing IHP ionically bound to lipophilic (but non-lipidic) ammonium or poly-ammonium cations. First, we assessed the ability of these water-soluble salts to cross a biological membrane by measuring partition coefficients between human serum and I-octanol. In view of the ability of IHP to act as potent effector for oxygen release, the O-2-hemoglobin dissociation Curves were then measured for the most efficient salts on whole blood. From both the biological and the physical properties of IHP-ammoniums salts e determined that cycloalkylamines (or poly-amines) were the best transport molecules, especially cycloheptyl- and cyclooctylamine. Indeed, the octanol/serum partition coefficient of IHP undecacycloocty-lammonium salt, is superior to 1, which is very favorable for potential uptake into the red blood cell membrane. A qualitative correlation was found between the partitioning experiments and the biological evaluations performed on whole blood. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00162-1
• 作为产物：
  描述：

  1,4,8,11-四氮杂环十四烷 、 己酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 96.0h， 生成 1,4,8,11-tetrahexanoyl-1,4,8,11-tetraazacyclotetradecane
  参考文献：
  名称：

  悬臂改性和环尺寸对环状多胺动力学的影响

  摘要：

  摘要 对两种环状多胺——1,4,8,11-四氮杂环十四烷，N4R4_H，（cyclam）和 1,4,7,10,13,16-六氮杂环十八烷，N6R6_H，（六环）进行了碳 13 弛豫研究，以及两种合成的 N - 取代环烷衍生物 - 1,4,8,11-四己酰基-1,4,8,11-四氮杂环十四烷，N4R4_CO(CH 2 ) 4 CH 3 ，具有脂肪族和 1,4,8,11- tetranaftalenesulfonyl-1,4,8,11-四氮杂环十四烷，N4R4_SO 2 C 10 H 7 ，具有芳香族取代基。纵向 T 1 弛豫和 NOE 测量是在室温下碱性多胺的极端狭窄区域和取代衍生物的极端狭窄区域外进行的，磁场强度为 400 和 500 MHz。取代化合物中的主环和悬臂分别考虑。N4R4_CO(CH 2 ) 4 CH 3 和N4R4_SO 2 C 10 H 7 分子获得的弛豫率和NOE因子使

  DOI：

  10.1016/j.molstruc.2005.10.061