[10-(4-Cyclohex-1-en-1-yl-3-methyl-benzoyl)-10,11-dihydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-3-yl]-(4-methyl-piperazin-1-yl)-methanone | 473655-43-5

• 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: [10-(4-Cyclohex-1-en-1-yl-3-methyl-benzoyl)-10,11-dihydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-3-yl]-(4-methyl-piperazin-1-yl)-methanone
• 英文别名: {10-[4-(1-Cyclohexen-1-yl)-3-methylbenzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl}(4-methyl-piperazin-1-yl)methanone；[4-(cyclohexen-1-yl)-3-methylphenyl]-[9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
• CAS: 473655-43-5
• 化学式: C₃₂H₃₆N₄O₂
• 分子量: 508.663
• InChiKey: JLFZIPFQJINMOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  38
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  48.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [10-(4-Cyclohex-1-en-1-yl-3-methyl-benzoyl)-10,11-dihydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-3-yl]-(4-methyl-piperazin-1-yl)-methanone 、 、 1-羟基苯并三唑 、 ethylcarbodiimide hydrochloride 、 N,N-二异丙基乙胺 在 水 、 碳酸氢钠 、 Brine 、 乙酸乙酯 、 Sodium sulfate-III 、 silica gel 、 Chloroform methanol ammonium hydroxide 作用下， 以 amine 、 乙酸乙酯 为溶剂， 反应 12.0h， 以to provide 0.215 g of the title compound as a white solid的产率得到[10-(4-Cyclohex-1-en-1-yl-3-methyl-benzoyl)-10,11-dihydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-3-yl]-[4-(3-dimethylamino-propyl)-piperazin-1-yl]-methanone
  参考文献：
  名称：

  Novel cyclohexenyl phenyl carboxamides tocolytic oxytocin receptor antagonists

  摘要：

  本发明提供三环羧酰胺化合物以及它们的使用方法和药物组合物，用于治疗、预防或抑制可以通过催产素拮抗剂活性得到缓解或减轻的疾病，包括预防和/或抑制早产、剖腹产前期分娩抑制和痛经的治疗。这些化合物还可用于提高农业动物的生育率、提高存活率和同步发情；并且可能有助于预防和治疗中枢神经系统中催产素系统的功能障碍，包括强迫症和神经精神障碍。

  公开号：

  US20030004159A1
• 作为产物：
  描述：

  (10,11-Dihydro-5H-pyrrolo [2,1-c][1,4] benzodiazepin-10-yl)-[3-methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-methanone 、 1-环状己烯三氟甲烷磺酸 、 disodium;carbonate 、 乙酸乙酯 在 dichloro[1,1′-bis(diphenylphosphino)ferrocene)palladium (II) dichloromethane adduct 水 、 Brine 、 magnesium sulfate 、 ethyl acetate petroleum ether 、 petroleum ether 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以to afford 2.52 g of the title compound as pale brown crystals, m.p. 182-183° C.的产率得到[10-(4-Cyclohex-1-en-1-yl-3-methyl-benzoyl)-10,11-dihydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-3-yl]-(4-methyl-piperazin-1-yl)-methanone
  参考文献：
  名称：

  Novel cyclohexenyl phenyl carboxamides tocolytic oxytocin receptor antagonists

  摘要：

  本发明提供三环羧酰胺化合物以及它们的使用方法和药物组合物，用于治疗、预防或抑制可以通过催产素拮抗剂活性得到缓解或减轻的疾病，包括预防和/或抑制早产、剖腹产前期分娩抑制和痛经的治疗。这些化合物还可用于提高农业动物的生育率、提高存活率和同步发情；并且可能有助于预防和治疗中枢神经系统中催产素系统的功能障碍，包括强迫症和神经精神障碍。

  公开号：

  US20030004159A1

文献信息

• Cyclohexenyl phenyl carboxamides tocolytic oxytocin receptor antagonists
  申请人：Wyeth

  公开号：US07326700B2

  公开（公告）日：2008-02-05

  The present invention provides tricyclic carboxamide compounds and methods and pharmaceutical compositions for their use in treatment, prevention, 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 deliver, 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.

  本发明提供了三环羧酰胺类化合物以及它们的使用方法和制药组合物，用于治疗、预防或抑制可能通过催产素拮抗活性得到缓解或减轻的疾病，包括预防和/或抑制早产、剖腹产前晚期抑制分娩，以及治疗痛经。这些化合物还可用于提高农业动物的生育率、生存率和同步发情，可能有助于预防和治疗中枢神经系统中催产素系统的功能障碍，包括强迫症(OCD)和神经精神障碍。
• NOVEL 10-CYCLOHEXENYL-PHENYL PYRROLOBENZODIAZEPINE-3-CARBOXAMIDES AND DERIVATIVES THEREOF; TOCOLYTIC OXYTOCIN RECEPTOR ANTAGONISTS
  申请人：Wyeth

  公开号：EP1377585B1

  公开（公告）日：2005-11-09
• US7326700B2
  申请人：——

  公开号：US7326700B2

  公开（公告）日：2008-02-05
• [EN] NOVEL 10-CYCLOHEXENYL-PHENYL PYRROLOBENZODIAZEPINE-3-CARBOXAMIDES AND DERIVATIVES THEREOF; TOCOLYTIC OXYTOCIN RECEPTOR ANTAGONISTS<br/>[FR] NOUVEAUX 10-CYCLOHEXENYL-PHENYL-PYRROLOBENZODIAZEPINE-3-CARBOXAMIDES ET DERIVES DE CES DERNIERS ; ANTAGONISTES TOCOLYTIQUES DU RECEPTEUR DE L'OCYTOCINE
  申请人：WYETH CORP

  公开号：WO2002083682A1

  公开（公告）日：2002-10-24

  The present invention provides tricyclic carboxamide compounds and methods and pharmaceutical compositions for their use in treatment, prevention, 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 treatment of dysfunctions of the oxytocin system in the central nervous system including obsessive compulsive disorder (OCD) and neuropsychiatric disorders.
• Novel cyclohexenyl phenyl carboxamides tocolytic oxytocin receptor antagonists
  申请人：Wyeth

  公开号：US20030004159A1

  公开（公告）日：2003-01-02

  The present invention provides tricyclic carboxamide compounds and methods and pharmaceutical compositions for their use in treatment, prevention, 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 deliver, 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.

  本发明提供了三环羧酰胺化合物以及其在治疗、预防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中的应用的方法和制药组合物，包括预防和/或抑制早产、术前剖腹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；并且可能对中枢神经系统中催产素系统功能障碍，包括强迫症（OCD）和神经精神障碍的预防和治疗具有用处。