(6R^*,13S^*)-3,3,6,10,10,13-hexamethyl-6,13-dimethoxy-1,4,8,11-tetraazacyclotetradecane | 141345-61-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: (6R^*,13S^*)-3,3,6,10,10,13-hexamethyl-6,13-dimethoxy-1,4,8,11-tetraazacyclotetradecane
• 英文别名: (6S,13R)-6,13-dimethoxy-3,3,6,10,10,13-hexamethyl-1,4,8,11-tetrazacyclotetradecane-5,12-dione
• CAS: 141345-61-1
• 化学式: C₁₈H₃₆N₄O₄
• 分子量: 372.508
• InChiKey: XZHCFUDUNBPION-HDICACEKSA-N

物化性质

• 沸点：
  552.3±50.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  26
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  101
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (6R^*,13S^*)-3,3,6,10,10,13-hexamethyl-6,13-dimethoxy-1,4,8,11-tetraazacyclotetradecane 在 甲酸 、 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 19.0h， 生成 (6RS,13SR)-8,15-N,N'-diacetic acid 3,3,6,10,10,13-hexamethyl-6,13-dimethoxy-1,4,8,11-tetraazacyclotetradecane-5,12-dione
  参考文献：
  名称：

  N-Functionalization of Poly(ethylene glycol)-Linked Mono- and Bis-dioxocyclams as Potential Ligands for Gd³⁺

  摘要：

  A number of highly functionalized dioxocyclams with acetic acid side chains on the secondary amine sites and ethylene glycol side chains on 6 and 13-positions (12a, 12b) or a tetra(ethylene glycol) side chain linking the 6 and 13 positions (15) were synthesized and characterized, as was a bis-dioxocyclam bridged across the 6 and 13 positions by tetra(ethylene glycol) groups (16). These were screened for their ability to complex Gd3+. Only ligands 15 and 16, having tetra(ethylene glycol) groups, formed such complexes.

  DOI：

  10.1021/jo030183i
• 作为产物：
  描述：

  (6R^*,13S^*)-3,3,6,10,10,13-hexamethyl-6,13-dimethoxy-1,4,8,11-tetraazacyclotetradeca-7(E),14(E)-diene-5,12-dione 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 48.0h， 以94%的产率得到(6R^*,13S^*)-3,3,6,10,10,13-hexamethyl-6,13-dimethoxy-1,4,8,11-tetraazacyclotetradecane
  参考文献：
  名称：

  通过铬烷氧基卡宾配合物与咪唑啉的光解反应合成氮杂培南、二氮杂酮和二氧环嘧啶

  摘要：

  铬烷氧卡宾配合物与 N-（苄氧羰基）咪唑啉的光解产生受保护的氮杂培南。氢解得到稳定的游离氮杂培南，其中之一通过 X 射线晶体学表征。在酸性条件下氢解产生六氢-1,4-二氮杂-5-酮。用樟脑磺酸处理游离氮杂培南以优异的产率产生不饱和的 14 元四氮杂大环。这些被还原为二氧环己酮

  DOI：

  10.1021/ja00039a010

文献信息

• Synthesis and Structural Studies of 1,8-Pyridine-Capped 5,12-Dioxocyclams
  作者：Thomas Wynn、L. S. Hegedus

  DOI：10.1021/ja994352l

  日期：2000.5.1

  5,12-Dioxocyclams and bis-dioxocyclams were capped across the 1,8-secondary amino groups with 2,6-bis(bromomethyl)pyridine to give pyridine-capped mono- and bis-dioxocyclams. The copper(II) complex of capped monocyclam 5b was prepared and characterized by X-ray crystallography. Treatment of dioxocyclams with 2,3,5,6-tetrakis(bromomethyl)pyrazine produced bis-cyclams connected through the ir secondary amino groups through the 2,3- and 5,6-positions of the pyrazine.