(E)-1-[10-(4-Cyclohexyl-benzoyl)-10,11-dihydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-3-yl]-3-(dimethylamino)-2-propen-1-one | 473911-50-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: (E)-1-[10-(4-Cyclohexyl-benzoyl)-10,11-dihydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-3-yl]-3-(dimethylamino)-2-propen-1-one
• 英文别名: (E)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one
• CAS: 473911-50-1
• 化学式: C₃₀H₃₃N₃O₂
• 分子量: 467.611
• InChiKey: LJQHZXIFQLCPJD-VHEBQXMUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  45.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-[10-(4-Cyclohexyl-benzoyl)-10,11-dihydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-3-yl]-ethanone 、 Bredereck 试剂 在 二氯甲烷 、 水 、 Sodium sulfate-III 、 Magnesium;2,3,4,5,6-pentahydroxyhexanal;sulfate 、 正己烷 作用下， 以 二氯甲烷 为溶剂， 反应 22.0h， 以to provide pale yellow crystals of the title compound (0.16 g), m.p. 237–240° C.的产率得到(E)-1-[10-(4-Cyclohexyl-benzoyl)-10,11-dihydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-3-yl]-3-(dimethylamino)-2-propen-1-one
  参考文献：
  名称：

  Cyclohexylphenyl carboxamides tocolytic oxytocin receptor antagonists

  摘要：

  本发明提供了新型三环苯二氮平羧酰胺化合物，以及利用它们治疗和/或预防和/或抑制可能通过催产素拮抗剂活性得到缓解或减轻的疾病的方法和制药组合物，包括预防和/或抑制早产、在剖腹产前末期抑制分娩，以及治疗痛经。这些化合物还可用于提高农场动物的生育率、提高生存率和同步发情，并可能有助于预防和治疗中枢神经系统中催产素系统功能障碍，包括强迫症和神经精神障碍。

  公开号：

  US07202239B2

文献信息

• Novel cyclohexylphenyl carboxamides tocolytic oxytocin receptor antagonists
  申请人：Wyeth

  公开号：US20030027815A1

  公开（公告）日：2003-02-06

  The present invention provides novel tricyclic benzodiazepine carboxamides compounds and methods and pharmaceutical compositions utilizing them for the treatment and/or prevention and/or suppression of disorders which may be remedied or alleviated by oxytocin antagonist activity, including prevention and/or suppression suppression of preterm labor, suppression of labor at term prior to caesarean delivery, and for the treatment of dysmenorrhea. These compounds are also useful in enhancing fertility rates, enhancing survival rates and synchronizing estrus in farm animals; and may be useful in the prevention and treatmraent of disfunctions of the oxytocin system in the central nervous system including obsessive compulsive disorder (OCD) and neuropsychiatric disorders.

  本发明提供了新型三环苯二氮䓬啶羧酰胺化合物，以及利用它们进行治疗和/或预防和/或抑制可能通过催产素拮抗剂活性得到缓解或减轻的疾病的方法和药物组合物，包括预防和/或抑制早产、术前剖宫产前期的分娩抑制，以及治疗痛经。这些化合物还可用于提高农场动物的生育率、提高存活率和同步动物的发情期；并且可能有助于预防和治疗中枢神经系统中催产素系统功能障碍，包括强迫症（OCD）和神经精神障碍。
• NOVEL 3-C(O)R SUBSTITUTED 10-CYCLOHEXYLBENZOYL PYRROLOBENZODIAZEPINES; TOCOLYTIC OXYTOCIN RECEPTOR ANTAGONISTS
  申请人：Wyeth

  公开号：EP1377582A1

  公开（公告）日：2004-01-07
• US7202239B2
  申请人：——

  公开号：US7202239B2

  公开（公告）日：2007-04-10
• [EN] NOVEL 3-C(O)R SUBSTITUTED 10-CYCLOHEXYLBENZOYL PYRROLOBENZODIAZEPINES; TOCOLYTIC OXYTOCIN RECEPTOR ANTAGONISTS<br/>[FR] NOUVEAUX COMPOSES 10-CYCLOHEXYLBENZOYL PYRROLOBENZODIAZEPINES 3-C(O)R SUBSTITUES; ANTAGONISTES DES RECEPTEURS DE L'OXYTOCINETOCOLYTIQUE
  申请人：WYETH CORP

  公开号：WO2002085907A1

  公开（公告）日：2002-10-31

  The present invention provides novel tricyclic benzodiazepine carboxamides compounds and methods and pharmaceutical compositions utilizing them for the treatment and/or prevention and/or suppression of disorders which may be remedied or alleviated by oxytocin antagonist activity, including prevention and/or suppression of preterm labor, suppression of labor at term prior to caesarean delivery, and for the treatment of dysmenorrhea. These compounds are also useful in enhancing fertility rates, enhancing survival rates and synchronizing estrus in farm animals; and may be useful in the prevention and treatmraent of disfunctions of the oxytocin system in the central nervous system including obsessive compulsive disorder (OCD) and neuropsychiatric disorders.
• Cyclohexylphenyl carboxamides tocolytic oxytocin receptor antagonists
  申请人：Wyeth

  公开号：US07202239B2

  公开（公告）日：2007-04-10

  The present invention provides novel tricyclic benzodiazepine carboxamides compounds and methods and pharmaceutical compositions utilizing them for the treatment and/or prevention and/or suppression of disorders which may be remedied or alleviated by oxytocin antagonist activity, including prevention and/or suppression suppression of preterm labor, suppression of labor at term prior to caesarean delivery, and for the treatment of dysmenorrhea. These compounds are also useful in enhancing fertility rates, enhancing survival rates and synchronizing estrus in farm animals; and may be useful in the prevention and treatment of disfunctions of the oxytocin system in the central nervous system including obsessive compulsive disorder (OCD) and neuropsychiatric disorders.

  本发明提供了新型三环苯二氮平羧酰胺化合物，以及利用它们治疗和/或预防和/或抑制可能通过催产素拮抗剂活性得到缓解或减轻的疾病的方法和制药组合物，包括预防和/或抑制早产、在剖腹产前末期抑制分娩，以及治疗痛经。这些化合物还可用于提高农场动物的生育率、提高生存率和同步发情，并可能有助于预防和治疗中枢神经系统中催产素系统功能障碍，包括强迫症和神经精神障碍。