3-[(3aR,4R,5S,7aS)-5-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethoxy}-4-(2-methylphenyl)octahydro-2H-isoindol-2-yl]cyclopent-2-en-1-one | 1070763-63-1

• 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: 3-[(3aR,4R,5S,7aS)-5-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethoxy}-4-(2-methylphenyl)octahydro-2H-isoindol-2-yl]cyclopent-2-en-1-one
• 英文别名: 3-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
• CAS: 1070763-63-1
• 化学式: C₃₁H₃₃F₆NO₃
• 分子量: 581.598
• InChiKey: QFHADPKKVGNLCF-MGEHJEIGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  41
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  tert-butyl (3aR,4R,5S,7aS)-5-{(1S)-1-[3,5-bis(trifluoromethyl)-phenyl]-2-hydroxyethoxy}-4-(2-methylphenyl)octahydro-2H-isoindole-2-carboxylate 在 盐酸 、 sodium hydride 、 溶剂黄146 作用下， 以 1,4-二氧六环 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.25h， 生成 3-[(3aR,4R,5S,7aS)-5-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethoxy}-4-(2-methylphenyl)octahydro-2H-isoindol-2-yl]cyclopent-2-en-1-one
  参考文献：
  名称：

  WO2008/124143

  摘要：

  公开号：

文献信息

• HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS
  申请人：DeVita Robert J.

  公开号：US20100105747A1

  公开（公告）日：2010-04-29

  The present invention is directed to certain hydroxymethyl ether hydroisoindoline compounds which are useful as neurokinin-1 (NK-1) receptor antagonists, and inhibitors of tachykinin and in particular substance P. The invention is also concerned with pharmaceutical formulations comprising these compounds as active ingredients and the use of the compounds and their formulations in the treatment of certain disorders, including emesis, urinary incontinence, LUTS, depression, and anxiety.

  本发明涉及某些羟甲基醚羟异吲哚烷化合物，其作为神经激肽-1（NK-1）受体拮抗剂和快速激肽，特别是物质P的抑制剂有用。本发明还涉及包含这些化合物作为活性成分的制药配方，以及这些化合物和它们的配方在治疗某些疾病，包括恶心、尿失禁、下尿路症状、抑郁症和焦虑症中的使用。
• Hydroxymethyl ether hydroisoindoline tachykinin receptor antagonists
  申请人：Merck Sharp & Dohme Corp.

  公开号：US08124633B2

  公开（公告）日：2012-02-28

  The present invention is directed to certain hydroxymethyl ether hydroisoindoline compounds which are useful as neurokinin-1 (NK-1) receptor antagonists, and inhibitors of tachykinin and in particular substance P. The invention is also concerned with pharmaceutical formulations comprising these compounds as active ingredients and the use of the compounds and their formulations in the treatment of certain disorders, including emesis, urinary incontinence, LUTS, depression, and anxiety.

  本发明涉及某些羟甲基醚羟异吲哚烷化合物，其作为神经激肽-1（NK-1）受体拮抗剂和快速激肽，特别是物质P的抑制剂而有用。本发明还涉及包含这些化合物作为活性成分的制药配方以及这些化合物和它们的配方在治疗某些疾病，包括恶心、尿失禁、下泌尿道症状、抑郁和焦虑方面的用途。
• USE OF NEUROKININ-1 ANTAGONISTS AS ANTITUSSIVES
  申请人：Menlo Therapeutics Inc.

  公开号：US20180235931A1

  公开（公告）日：2018-08-23

  The disclosure relates to the use of neurokinin-1 (NK-1) antagonists, such as serlopitant, MK-0303 or MK-8478, in alleviating or suppressing cough (including acute, subacute and chronic cough) and urge to cough. The cough can have an unknown cause (idiopathic cough) or can be associated with any type of medical condition, such as a respiratory disorder. The NK-1 antagonist can be delivered by oral inhalation for more rapid peripheral and central antitussive action. Another antitussive agent in addition to the NK-1 antagonist can optionally be administered for the treatment of the cough or urge to cough, or the cough-associated medical condition.
• US8124633B2
  申请人：——

  公开号：US8124633B2

  公开（公告）日：2012-02-28
• [EN] HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES HYDROISOINDOLINES D'ÉTHER HYDROXYMÉTHYLE DES RÉCEPTEURS DE TACHYKININE
  申请人：MERCK & CO INC

  公开号：WO2008124143A1

  公开（公告）日：2008-10-16

  [EN] The present invention is directed to certain hydroxymethyl ether hydroisoindoline compounds which are useful as neurokinin-1 (NK-1) receptor antagonists, and inhibitors of tachykinin and in particular substance P. The invention is also concerned with pharmaceutical formulations comprising these compounds as active ingredients and the use of the compounds and their formulations in the treatment of certain disorders, including emesis, urinary incontinence, LUTS, depression, and anxiety.
  [FR] Cette invention concerne certains composés hydroisoindolines d'éther hydroxyméthyle qui sont utiles comme antagonistes du récepteur neurokinine-1 (NK-1) et inhibiteurs des tachykinines, en particulier de la substance P. L'invention concerne également les formulations pharmaceutiques comprenant ces composés comme ingrédients actifs et l'utilisation des composés et de leur formulation dans le traitement de certains troubles, y compris l'émèse, l'incontinence urinaire, les SBAU, la dépression et l'anxiété.