1,10-二氮杂环十八烷-2,9-二酮 | 56369-11-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 中文名称: 1,10-二氮杂环十八烷-2,9-二酮
• 英文名称: 1,10-diazacyclooctadeca-2,9-dione
• 英文别名: 1,10-Diazacyclooctadecan-2,9-dion；1,10-diaza-cyclooctadecane-2,9-dione；1,10-Diazacyclooctadecane-2,9-dione
• CAS: 56369-11-0
• 化学式: C₁₆H₃₀N₂O₂
• 分子量: 282.426
• InChiKey: DMKPXLRLGODNNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,10-二氮杂环十八烷-2,9-二酮 在 硼烷 作用下， 以 四氢呋喃 为溶剂， 以90%的产率得到1,10-二氮杂环十八烷
  参考文献：
  名称：

  Burchard, T.; Cox, B. G.; Firman, P., Berichte der Bunsen-Gesellschaft, 1994, vol. 98, # 12, p. 1526 - 1533

  摘要：

  DOI：
• 作为产物：
  描述：

  1,8-辛二胺 、 辛二酸二甲酯 以 甲醇 为溶剂， 反应 20.0h， 以15%的产率得到1,10-二氮杂环十八烷-2,9-二酮
  参考文献：
  名称：

  Synthesis, nuclear magnetic resonance, and X-ray investigations of 1,10-diazacyclooctadeca-2,9-dione

  摘要：

  The structure of the title compound has been investigated in the solid state and in solution by X-ray and NMR methods, respectively. The crystals are triclinic, space group P1BAR, with cell dimensions: a = 9.616(5), b = 9.923(9), c = 10.21(1) angstrom, alpha = 118.42(4)-degrees, beta = 96.10(5)-degrees, gamma = 94.77(5)-degrees. The structure was solved by direct methods, and refined against 3051 unique reflections by a full-matrix, least-squares procedure, giving R = 0.049. A twofold symmetry element in the molecule, found from H-1-NMR investigations, has been established by X-ray investigations to be an approximate twofold symmetry axis, bisecting the C(5)-C(6) and C(14)-C(15) bonds.

  DOI：

  10.1007/bf01161064

文献信息

• Synthesis, nuclear magnetic resonance, and X-ray investigations of 1,10-diazacyclooctadeca-2,9-dione
  作者：P. Sałański、J. W. Krajewski、P. Gluziński、S. Kasprzyk、T. Stankiewicz、J. Jurczak

  DOI：10.1007/bf01161064

  日期：1991.4

  The structure of the title compound has been investigated in the solid state and in solution by X-ray and NMR methods, respectively. The crystals are triclinic, space group P1BAR, with cell dimensions: a = 9.616(5), b = 9.923(9), c = 10.21(1) angstrom, alpha = 118.42(4)-degrees, beta = 96.10(5)-degrees, gamma = 94.77(5)-degrees. The structure was solved by direct methods, and refined against 3051 unique reflections by a full-matrix, least-squares procedure, giving R = 0.049. A twofold symmetry element in the molecule, found from H-1-NMR investigations, has been established by X-ray investigations to be an approximate twofold symmetry axis, bisecting the C(5)-C(6) and C(14)-C(15) bonds.
• Burchard, T.; Cox, B. G.; Firman, P., Berichte der Bunsen-Gesellschaft, 1994, vol. 98, # 12, p. 1526 - 1533
  作者：Burchard, T.、Cox, B. G.、Firman, P.、Schneider, H.

  DOI：——

  日期：——