ethyl (1R*,5S*)-(3,7-dioxo-2,4,6,8-tetraazabicyclo[3.3.0]oct-2-yl)ethanoate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl (1R*,5S*)-(3,7-dioxo-2,4,6,8-tetraazabicyclo[3.3.0]oct-2-yl)ethanoate
• 英文别名: ethyl 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
• 化学式: C₈H₁₂N₄O₄
• 分子量: 228.208
• InChiKey: PFMXTUFEXPOPKQ-RITPCOANSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  99.8
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  乙醇 、 rac-(1R,5S)-(3,7-dioxo-2,4,6,8-tetraazabicyclo[3.3.0]octan-2-yl)acetic acid 在 硫酸 作用下， 反应 2.0h， 以77%的产率得到ethyl (1R*,5S*)-(3,7-dioxo-2,4,6,8-tetraazabicyclo[3.3.0]oct-2-yl)ethanoate
  参考文献：
  名称：

  摘要：

  New (1R(*),5S(*))-2-R-2,4,6,8-tetraazabicyclo[3.3.0]octane-3.7-diones containing the terminal carboxy or hydroxy group in the substituent R were synthesized by cyclocondensation of 4,5-dihydroxyimidazolidin-2-one with 1-R-ureas. Single-crystal X-ray diffraction analysis showed that 2-carboxyethyl-2,4,6,8-tetraazabicyclo[3.3.0] octane-3,7-dione crystallizes as a racemate.

  DOI：

  10.1023/a:1022473004714

文献信息

• ——
  作者：A. N. Kravchenko、E. Yu. Maksareva、P. A. Belyakov、A. S. Sigachev、K. Yu. Chegaev、K. A. Lyssenko、O. V. Lebedev、N. N. Makhova

  DOI：10.1023/a:1022473004714

  日期：——

  New (1R(*),5S(*))-2-R-2,4,6,8-tetraazabicyclo[3.3.0]octane-3.7-diones containing the terminal carboxy or hydroxy group in the substituent R were synthesized by cyclocondensation of 4,5-dihydroxyimidazolidin-2-one with 1-R-ureas. Single-crystal X-ray diffraction analysis showed that 2-carboxyethyl-2,4,6,8-tetraazabicyclo[3.3.0] octane-3,7-dione crystallizes as a racemate.