ethyl 5-[1-(5-ethoxycarbonyl-3-methyl-4-phenyl-1H-pyrrol-2-yl)-1-methylethyl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxylate | 1013935-34-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: ethyl 5-[1-(5-ethoxycarbonyl-3-methyl-4-phenyl-1H-pyrrol-2-yl)-1-methylethyl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxylate
• 英文别名: ethyl 5-[2-(5-ethoxycarbonyl-3-methyl-4-phenyl-1H-pyrrol-2-yl)propan-2-yl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxylate
• CAS: 1013935-34-6
• 化学式: C₃₁H₃₄N₂O₄
• 分子量: 498.622
• InChiKey: XEFNDCOKDRFGFM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  37
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  84.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 5-[1-(5-ethoxycarbonyl-3-methyl-4-phenyl-1H-pyrrol-2-yl)-1-methylethyl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxylate 在 sodium hydroxide 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 53.0h， 生成 N-(2-aminophenyl)-5-[2-[5-[(2-aminophenyl)carbamoyl]-3-methyl-4-phenyl-1H-pyrrol-2-yl]propan-2-yl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxamide
  参考文献：
  名称：

  新型氨基胺型多齿镊子配体的合成

  摘要：

  A series of new tweezers amido-amine ligands containing pyrrole, bipyrrole, and dipyrrolylmethane fragments were synthesized by reaction of 2-thioxothiazolidin-3-yl derivatives of alpha-pyrrolecarboxylic acids {5-[1(5-carboxy-3-methyl-4-phenyl-1H-pyrrol-2-yl)-methylethyl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxylic acid, 5-[(5-carboxy-3-methyl-4-phenyl-1H-pyrrol-2-yl)phenylmethyl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxylic acid, 5-(5-carboxy-3-methyl-4-phenyl-1H-pyrrol-2-yl)-4-methyl-3-phenyl-1H-pyrrole-2-carboxylic acid, and 3,4-dimethyl-pyrrole-2,5-dicarboxylic acid} with o-phenylenediamine. All compounds obtained were characterized by elemental analysis, NMR and mass spectra.

  DOI：

  10.1134/s1070428007020236
• 作为产物：
  描述：

  苯,(2-硝基-1-丙烯基)-,(E)- 在 甲烷磺酸 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 四氢呋喃 、 二氯甲烷 、 异丙醇 为溶剂， 反应 27.0h， 生成 ethyl 5-[1-(5-ethoxycarbonyl-3-methyl-4-phenyl-1H-pyrrol-2-yl)-1-methylethyl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxylate
  参考文献：
  名称：

  新型氨基胺型多齿镊子配体的合成

  摘要：

  A series of new tweezers amido-amine ligands containing pyrrole, bipyrrole, and dipyrrolylmethane fragments were synthesized by reaction of 2-thioxothiazolidin-3-yl derivatives of alpha-pyrrolecarboxylic acids {5-[1(5-carboxy-3-methyl-4-phenyl-1H-pyrrol-2-yl)-methylethyl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxylic acid, 5-[(5-carboxy-3-methyl-4-phenyl-1H-pyrrol-2-yl)phenylmethyl]-4-methyl-3-phenyl-1H-pyrrole-2-carboxylic acid, 5-(5-carboxy-3-methyl-4-phenyl-1H-pyrrol-2-yl)-4-methyl-3-phenyl-1H-pyrrole-2-carboxylic acid, and 3,4-dimethyl-pyrrole-2,5-dicarboxylic acid} with o-phenylenediamine. All compounds obtained were characterized by elemental analysis, NMR and mass spectra.

  DOI：

  10.1134/s1070428007020236