methyl 1-[(2,4-dichlorophenyl)methyl]-7-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate | 1138722-92-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 1-[(2,4-dichlorophenyl)methyl]-7-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
• CAS: 1138722-92-5
• 化学式: C₂₆H₂₂Cl₂F₂N₂O₆S
• 分子量: 599.439
• InChiKey: IGEUHHUJOARYEG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.66
• 重原子数：
  39.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  109.85
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  3-(1-(2,4-dichlorobenzyl)-3a-(methoxycarbonyl)-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)acrylic acid 、 3,4-二氟苯磺酰胺 在 4-二甲氨基吡啶 、 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 methyl 1-[(2,4-dichlorophenyl)methyl]-7-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
  参考文献：
  名称：

  Peri-substituted hexahydro-indolones as novel, potent and selective human EP3 receptor antagonists

  摘要：

  A series of peri-substituted [4.3.0] bicyclic non-aromatic heterocycles have been identified as potent and selective hEP(3) receptor antagonists. These molecules adopt a hair-pin conformation that overlaps with the endogenous ligand PGE(2) and fits into an internally generated EP3 pharmacophore model. Optimized compounds show good metabolic stability and improved solubility over their corresponding bicyclic aromatic analogs. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.027

文献信息

• Peri-substituted hexahydro-indolones as novel, potent and selective human EP3 receptor antagonists
  作者：Matthew O’Connell、Wayne Zeller、James Burgeson、Rama K. Mishra、Jose Ramirez、Alex S. Kiselyov、Þorkell Andrésson、Mark E. Gurney、Jasbir Singh

  DOI：10.1016/j.bmcl.2008.12.027

  日期：2009.2

  A series of peri-substituted [4.3.0] bicyclic non-aromatic heterocycles have been identified as potent and selective hEP(3) receptor antagonists. These molecules adopt a hair-pin conformation that overlaps with the endogenous ligand PGE(2) and fits into an internally generated EP3 pharmacophore model. Optimized compounds show good metabolic stability and improved solubility over their corresponding bicyclic aromatic analogs. (C) 2008 Elsevier Ltd. All rights reserved.