1,6-diaza-9,12-dioxacyclotetradeca-2,5-dione | 141037-54-9

• 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: 1,6-diaza-9,12-dioxacyclotetradeca-2,5-dione
• 英文别名: 1,4-Dioxa-7,12-diazacyclotetradecane-8,11-dione；1,4-dioxa-7,12-diazacyclotetradecane-8,11-dione
• CAS: 141037-54-9
• 化学式: C₁₀H₁₈N₂O₄
• 分子量: 230.264
• InChiKey: HEKDEGIKVQWBQP-UHFFFAOYSA-N

物化性质

• 沸点：
  551.3±50.0 °C(Predicted)
• 密度：
  1.068±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  76.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,8-二氨基-3,6-二氧杂辛烷 、 丁二酸二甲酯 以 甲醇 为溶剂， 反应 48.0h， 以33%的产率得到1,6-diaza-9,12-dioxacyclotetradeca-2,5-dione
  参考文献：
  名称：

  Synthesis, nuclear magnetic resonance, and X-ray structural investigations of 1,6-diaza-9,12-dioxacyclotetradeca-2,5-dione

  摘要：

  The molecular structure of 1,6-diaza-9,12-dioxacyclotetradeca-2,5-dione has been investigated by X-ray and NMR methods. The crystals are monoclinic: C2/c, Z = 4, a = 8.5571(3), b = 14.468(1), c = 10.092(2) angstrom, beta = 113.38(1)-degrees. The structure was solved by direct methods, and refined to R = 0.051 on 1082 unique reflections. The molecule exhibits a crystallographic twofold symmetry axis, the axis bisecting the 3C-4C and 10C-11C bonds, which is in full agreement with NMR findings.

  DOI：

  10.1007/bf01161357

文献信息

• Synthesis, nuclear magnetic resonance, and X-ray structural investigations of 1,6-diaza-9,12-dioxacyclotetradeca-2,5-dione
  作者：P. Gluziński、J. W. Krajewski、S. Kasprzyk、P. Sałański、T. Stankiewicz、J. Jurczak

  DOI：10.1007/bf01161357

  日期：1992.2

  The molecular structure of 1,6-diaza-9,12-dioxacyclotetradeca-2,5-dione has been investigated by X-ray and NMR methods. The crystals are monoclinic: C2/c, Z = 4, a = 8.5571(3), b = 14.468(1), c = 10.092(2) angstrom, beta = 113.38(1)-degrees. The structure was solved by direct methods, and refined to R = 0.051 on 1082 unique reflections. The molecule exhibits a crystallographic twofold symmetry axis, the axis bisecting the 3C-4C and 10C-11C bonds, which is in full agreement with NMR findings.