1,10-diaza-4,7-dioxacyclohexadeca-2,9-dione | 135581-10-1

• 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: 1,10-diaza-4,7-dioxacyclohexadeca-2,9-dione
• 英文别名: 1,4-dioxa-7,14-diazacyclohexadecane-6,15-dione
• CAS: 135581-10-1
• 化学式: C₁₂H₂₂N₂O₄
• 分子量: 258.318
• InChiKey: ACSOIUAQVJSWRP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 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：

  1,6-己二胺 、 3,6-dioxaoctanedioic acid dimethylester 以 甲醇 为溶剂， 反应 168.0h， 以38%的产率得到1,10-diaza-4,7-dioxacyclohexadeca-2,9-dione
  参考文献：
  名称：

  Synthesis, crystal and molecular structures of 1,8-diaza-11,14-dioxacyclohexadeca-2,7-dione and 1,10-diaza-4,7-dioxacyclohexadeca-2,9-dione

  摘要：

  1,8-Diaza-11,14-dioxacyclohexadeca-2,7-dione (3) has been synthesized under high-pressure conditions, whereas 1,10-diaza-4,7-dioxacyclohexadeca-2,9-dione (6) has been obtained under thermal conditions. Both compounds have been investigated in the solid state and in solution by X-ray structural and NMR methods, respectively. The crystals of 3 are orthorhombic, space group Pbca; the crystals of 6 are triclinic, space group P1BAR. Both structures were solved by direct methods, and refined by a full-matrix, least-squares procedure giving for 3 R = 0.045 and for 6 R = 0.056 (R(w) = 0.065). From the NMR investigations in solution a twofold symmetry of both molecules (probably in intermediate conformations) is suggested; no such symmetry was found in crystalline state. The structure of 6 exhibits a positional disorder of one O-heteroatoms with the population ratio 0.51:0.49. The arrangement of the macroring with respect to the carbonyl groups was found to be transoid in 3 and cisoid in 6.

  DOI：

  10.1007/bf01156089