2,2,16,16-Tetraoxo-2lambda6,16lambda6-dithia-3,6,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-7,11-dione | 1142953-16-9

• 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: 2,2,16,16-Tetraoxo-2lambda6,16lambda6-dithia-3,6,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-7,11-dione
• 英文别名: 2,2,16,16-tetraoxo-2λ6,16λ6-dithia-3,6,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-7,11-dione
• CAS: 1142953-16-9
• 化学式: C₁₅H₂₂N₄O₆S₂
• 分子量: 418.495
• InChiKey: JAOQFNGRTZNIJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.5
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  167
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  戊二酰基二氯 、 在 三乙胺 作用下， 以 乙腈 为溶剂， 以27%的产率得到2,2,16,16-Tetraoxo-2lambda6,16lambda6-dithia-3,6,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-7,11-dione
  参考文献：
  名称：

  Synthesis and anion-binding properties of new disulfonamide-based receptors

  摘要：

  The synthesis of disulfonamide receptor scaffolds for anion binding is reported. Acyclic receptors are found to tightly bind acetate in MeCN-d(3) with dominant 1:1 stoichiometry, a smaller, sequential 1:2 (H+G) association is also found. Constraint of the disulfonamide receptor into macrocycles serves to eliminate the 1:2 binding stoichiometry and X-ray crystal structures of several macrocyclic receptors allow rationalisation of their affinity for acetate binding. L-Valine derived macrocycles maintain tight 1:1 binding of acetate (K-a(1:1) >10(4) M-1) in MeCN-d(3) and display preference for oxyanion binding in more competitive MeCN-d(3)/2% H2O. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.01.070

文献信息

• Synthesis and anion-binding properties of new disulfonamide-based receptors
  作者：Oscar Mammoliti、Sara Allasia、Sally Dixon、Jeremy D. Kilburn

  DOI：10.1016/j.tet.2009.01.070

  日期：2009.3

  The synthesis of disulfonamide receptor scaffolds for anion binding is reported. Acyclic receptors are found to tightly bind acetate in MeCN-d(3) with dominant 1:1 stoichiometry, a smaller, sequential 1:2 (H+G) association is also found. Constraint of the disulfonamide receptor into macrocycles serves to eliminate the 1:2 binding stoichiometry and X-ray crystal structures of several macrocyclic receptors allow rationalisation of their affinity for acetate binding. L-Valine derived macrocycles maintain tight 1:1 binding of acetate (K-a(1:1) >10(4) M-1) in MeCN-d(3) and display preference for oxyanion binding in more competitive MeCN-d(3)/2% H2O. (C) 2009 Elsevier Ltd. All rights reserved.