6,9,12-trioxa-3,15-diaza-1(2,6)-pyridina-cyclohexadecaphane-2,16-dione | 54945-28-7

• 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: 6,9,12-trioxa-3,15-diaza-1(2,6)-pyridina-cyclohexadecaphane-2,16-dione
• 英文别名: 6,9,12-Trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,16-dione
• CAS: 54945-28-7
• 化学式: C₁₅H₂₁N₃O₅
• 分子量: 323.349
• InChiKey: SIBWSXAPBLXISC-UHFFFAOYSA-N

物化性质

• 沸点：
  702.8±60.0 °C(Predicted)
• 密度：
  1.143±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  98.8
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  吡啶-2.6-二羧酸二甲酯 、 3,6,9-三氧杂十一烷-1,11-二胺 以 甲醇 为溶剂， 反应 168.0h， 以42.1%的产率得到6,9,12-trioxa-3,15-diaza-1(2,6)-pyridina-cyclohexadecaphane-2,16-dione
  参考文献：
  名称：

  Synthetic and crystallographic studies on pyridinophanes

  摘要：

  Eight macrocyclic bisamides and tetramides have been synthesized by reaction of dimethyl pyridine-2,6-dicarboxylate 1 with alpha,omega-diaminoethers in methanol as a solvent. Relationship between structure of an amine used and a ratio of bisamide to tetramide has been investigated. The X-ray structure of macrocyclic amides 8, 9, 14 and linear amide 16 are reported. They show intramolecular hydrogen bond patterns within macrocyclic cavities involving N-Py... NHamide, and in the cases of 9, 14 and 16, neutral molecules of water. Stability constants of selected ligands were measured using voltammetry. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00385-8

文献信息

• Weber,E.; Voegtle,F., Chemische Berichte, 1976, vol. 109, p. 1803 - 1831
  作者：Weber,E.、Voegtle,F.

  DOI：——

  日期：——
• Synthetic and crystallographic studies on pyridinophanes
  作者：Daniel T. Gryko、Piotr Pia̧tek、Agnieszka Pȩcak、Marcin Pałys、Janusz Jurczak

  DOI：10.1016/s0040-4020(98)00385-8

  日期：1998.6

  Eight macrocyclic bisamides and tetramides have been synthesized by reaction of dimethyl pyridine-2,6-dicarboxylate 1 with alpha,omega-diaminoethers in methanol as a solvent. Relationship between structure of an amine used and a ratio of bisamide to tetramide has been investigated. The X-ray structure of macrocyclic amides 8, 9, 14 and linear amide 16 are reported. They show intramolecular hydrogen bond patterns within macrocyclic cavities involving N-Py... NHamide, and in the cases of 9, 14 and 16, neutral molecules of water. Stability constants of selected ligands were measured using voltammetry. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.