2-Methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxylic acid | 891774-04-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2-Methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxylic acid
• CAS: 891774-04-2
• 化学式: C₁₆H₁₉NO₂
• 分子量: 257.332
• InChiKey: TYYJKRJJDJSOEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  42.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-Methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxylic acid 、 3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propan-1-amine dihydrochloride 在 N-甲基吗啉 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-1-isobutyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
  参考文献：
  名称：

  Arylpiperazine-containing pyrrole 3-carboxamide derivatives targeting serotonin 5-HT2A, 5-HT2C, and the serotonin transporter as a potential antidepressant

  摘要：

  Arylpiperzine-containing pyrrole 3-carboxamide derivatives were synthesized and evaluated as novel antidepressant compounds. The various analogues were efficiently prepared and bio-assayed for binding to 5-HT2A, 5-HT2C receptor, and 5-HT transporter. Based on their in vitro and in vivo activities as well as selectivity over other neurotransmitter receptors and PK profiles, 33 and 34 were identified as lead compounds. Consequently, this pyrrole series of compounds appears to be promising enough to warrant further investigation. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.093
• 作为产物：
  描述：

  Ethyl 2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxylate 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 2-Methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxylic acid
  参考文献：
  名称：

  Arylpiperazine-containing pyrrole 3-carboxamide derivatives targeting serotonin 5-HT2A, 5-HT2C, and the serotonin transporter as a potential antidepressant

  摘要：

  Arylpiperzine-containing pyrrole 3-carboxamide derivatives were synthesized and evaluated as novel antidepressant compounds. The various analogues were efficiently prepared and bio-assayed for binding to 5-HT2A, 5-HT2C receptor, and 5-HT transporter. Based on their in vitro and in vivo activities as well as selectivity over other neurotransmitter receptors and PK profiles, 33 and 34 were identified as lead compounds. Consequently, this pyrrole series of compounds appears to be promising enough to warrant further investigation. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.093

文献信息

• Arylpiperazine-containing pyrrole 3-carboxamide derivatives targeting serotonin 5-HT2A, 5-HT2C, and the serotonin transporter as a potential antidepressant
  作者：Suk Youn Kang、Eun-Jung Park、Woo-Kyu Park、Hyun Jung Kim、Daeyoung Jeong、Myung Eun Jung、Kwang-Seop Song、Suk Ho Lee、Hee Jeong Seo、Min Ju Kim、MinWoo Lee、Ho-Kyun Han、Eun-Jung Son、Ae Nim Pae、Jeongmin Kim、Jinhwa Lee

  DOI：10.1016/j.bmcl.2010.01.093

  日期：2010.3

  Arylpiperzine-containing pyrrole 3-carboxamide derivatives were synthesized and evaluated as novel antidepressant compounds. The various analogues were efficiently prepared and bio-assayed for binding to 5-HT2A, 5-HT2C receptor, and 5-HT transporter. Based on their in vitro and in vivo activities as well as selectivity over other neurotransmitter receptors and PK profiles, 33 and 34 were identified as lead compounds. Consequently, this pyrrole series of compounds appears to be promising enough to warrant further investigation. (C) 2010 Elsevier Ltd. All rights reserved.