methyl 3'-chloro-1'-(4-chlorophenyl)-2'-cyanospiro[fluorene-9,5'-pyrazolidine]-3'-carboxylate | 62508-88-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 英文名称: methyl 3'-chloro-1'-(4-chlorophenyl)-2'-cyanospiro[fluorene-9,5'-pyrazolidine]-3'-carboxylate
• CAS: 62508-88-7
• 化学式: C₂₄H₁₇Cl₂N₃O₂
• 分子量: 450.324
• InChiKey: WXLQWZARRJNHCS-UHFFFAOYSA-N

物化性质

• 沸点：
  589.7±60.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.28
• 重原子数：
  31.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  56.57
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-氯代丙烯酸甲酯 、 C-(2,2'-biphenylene)-N^α-(4-chlorophenyl)-N^β-cyanoazomethine imine 生成 methyl 3'-chloro-1'-(4-chlorophenyl)-2'-cyanospiro[fluorene-9,5'-pyrazolidine]-3'-carboxylate 、 methyl 4'-chloro-2'-(4-chlorophenyl)-1'-cyanospiro[9H-fluorene-9,3'-pyrazolidine]-4'-carboxylate
  参考文献：
  名称：

  2′-(4-Chlorophenyl)-2,3,4,5,6,7-hexahydro-4′,7′-methanospiro[9H-fluorene-9,3′-1H-indazole]-1′-carbonitrile and methyl 4′-chloro-2′-(4-chlorophenyl)-1′-cyanospiro[9H-fluorene-9,3′-pyrazolidine]-4′-carboxylate

  摘要：

  The title compounds, C27H22ClN3, (IV), and C24H17Cl2N3O2, (V), were synthesized as part of our ongoing studies on (2+3)-cycloaddition reactions. Compound (V) crystallizes with two molecules in the asymmetric unit. The pyrazolidine ring of compound (IV) adopts a twisted conformation, while in compound (V) it adopts a twisted and an envolope conformation in the two molecules. There are short intermolecular contacts, which can be recognized as unconventional hydrogen bonds, in both structures.

  DOI：

  10.1107/s0108270107053619