α,α'-bis(1,4,8,11-tetraazacyclotetradecan-6-yl)-p-xylene

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: α,α'-bis(1,4,8,11-tetraazacyclotetradecan-6-yl)-p-xylene
• 英文别名: 6-[[4-(1,4,8,11-Tetrazacyclotetradec-6-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
• 化学式: C₂₈H₅₄N₈
• 分子量: 502.79
• InChiKey: RXPOKEWIXNQLTK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  36
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  96.2
• 氢给体数：
  8
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  nickel(II) perchlorate hexahydrate 、 α,α'-bis(1,4,8,11-tetraazacyclotetradecan-6-yl)-p-xylene 在 NaClO₄ 作用下， 以 乙醇 为溶剂， 以56%的产率得到Bis(1,4,8,11-tetraazacyclotetradecan-6-yl)-p-xylene dinickel(II) perchlorate tetrahydrate
  参考文献：
  名称：

  Preparation of a flexible binucleating ligand, xylylene-bridged biscyclam α,α′-bis(1,4,8,11-tetraazacyclotetradecan-6-yl)-p-xylene and structure of its dinickel(II) complex

  摘要：

  A binucleating ligand, xylylene-bridged biscyclam alpha,alpha'-bis(1,4,8,11-tetraazacyclotetradecan-6-yl)-p-xylene ((cyclam)(2)-p-xyl) was prepared from alpha,alpha'-dichloro-p-xylene, diethylmalonate and 1,4,8,11-tetraazaundecane in three steps. The second step, aminolytic condensation of the tetraamine was critical. The ligand yielded a dinickel(II) complex {Ni2(cyclam)(2)-p-xyl}(ClO4)(4).4H(2)O. X-ray crystal analysis of the complex disclosed opposite and almost perpendicular occupation of the macrocycles to the bridging benzene ring through equatorial connection at the 6-carbons. Crystal data: tetragonal space group P4(2), a=15.251(2), c=9.821(2) Angstrom, V=2284.3(6) Angstrom(3), Z=2. It is anticipated that conformational change in solution due to free rotation around the methylene carbon at the junction puts the macrocycles into face-to-face location with Ni-Ni distance of similar-to-7.7 Angstrom.

  DOI：

  10.1016/0020-1693(94)04165-r

文献信息

• LINKED CYCLIC POLYAMINES WITH ACTIVITY AGAINST HIV
  申请人：JOHNSON MATTHEY PUBLIC LIMITED COMPANY

  公开号：EP0619813A1

  公开（公告）日：1994-10-19
• JP3375961B2
  申请人：——

  公开号：JP3375961B2

  公开（公告）日：2003-02-10
• [EN] LINKED CYCLIC POLYAMINES WITH ACTIVITY AGAINST HIV
  申请人：JOHNSON MATTHEY PUBLIC LIMITED COMPANY

  公开号：WO1993012096A1

  公开（公告）日：1993-06-24

  (EN) Linked cyclic polyamines of formula: Z - R - A - R' - Y, where Z and Y are each cyclic polyamine moieties, A is an aromatic or heteroaromatic moiety, and R and R' are each an alkylene chain or heteroatom-containing chain, show high activity against HIV, and low toxicity, in $i(in vivo) tests. Novel compounds, and pharmaceutical compositions are claimed.(FR) Des polyamines cycliques liées de la formule: Z - R - A - R' - Y, dans laquelle Z et Y représentent chacun des fractions de polyamine cyclique, A représente une fraction aromatique ou hétéroaromatique, et R et R' représentent chacun une chaîne alkylène ou une chaîne contenant un hétéroatome, présentent une activité élevée contre le VIH, alliée à une faible toxicité, au cours de tests $i(in vitro). De nouveaux composés et de nouvelles compositions pharmaceutiques sont revendiqués.