N-cyclohexyl-5-(3-methylbutyl)-6-oxo-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-4-carboxamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻烯杂卓类
• 英文名称: N-cyclohexyl-5-(3-methylbutyl)-6-oxo-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-4-carboxamide
• 英文别名: N-cyclohexyl-8-(3-methylbutyl)-9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-7-carboxamide
• 化学式: C₂₆H₃₅N₃O₂S
• 分子量: 453.649
• InChiKey: AWBHBDMABUBLLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  82.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  methyl 2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 在 氢氧化钾 、 三氯氧磷 作用下， 以 甲醇 、 水 为溶剂， 反应 8.0h， 生成 N-cyclohexyl-5-(3-methylbutyl)-6-oxo-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-4-carboxamide
  参考文献：
  名称：

  新的四组分Ugi型反应。含吡咯并[1,2- a ] [1,4]二氮杂唑片段的杂环结构的合成

  摘要：

  我们提出了使用四组分Ugi缩合的新型修饰方便合成包含吡咯并[1,2- a ] [1,4]二氮杂卓片段的新型杂环结构。我们证明了开发的方法用于合成各种取代的化合物的实用性和多功能性，并讨论了所涉及化学的范围和局限性。

  DOI：

  10.1021/jo048204b

文献信息

• ANNELATED CARBAMOYLASE-HETEROCYCLES, FOCUSED LIBRARY, PHARMACEUTICAL COMPOSITIONS AND METHODS FOR THE PRODUCTION THEREOF
  申请人："Chemical diversity Research Institute", Ltd.

  公开号：EP1746100A1

  公开（公告）日：2007-01-24

  This invention relates to novel annellated carbamyl-aza-heterocyclic compounds that are potential physiologically active compounds (agonists, antagonists, and receptor modulators, enzyme inhibitors, oncolytics, antibacterial and antiparasitic agents, and so on), to a focused library comprising annellated carbamyl-aza-heterocyclic compounds, a pharmaceutical composition comprising annellated carbamyl-aza-heterocyclic compounds as the active ingredient, and to methods of producing and using the same. The invention relates to annellated carbamyl-aza-heterocyclic compounds of general formula 1: wherein: W is 6-oxopiperazine, [1,4]diazepan, [1,4]thiazepan or [1,4]oxazepan compound annellated to at least one optionally substituted and optionally condensed heterocyclic compound Q; R1, R2 and R3 are, independently of one another, a hydrogen atom, an inert substituent, an optionally substituted C1-C6 alkyl, an optionally substituted C3-C8 cycloalkyl, an optionally substituted phenyl, an optionally substituted aryl, or an optionally substituted heterocyclyl; and Q is a pyrrole, pyrazole, imidazole, thiazole, pyrrolidine, indole, benzofuran, 4,5,6,7-tetrahydrobenzothiophene, thieno[3,2-b]pyrrole, furo[3,2-b]pyrrole, thieno[2,3-b]pyrrole, benzimidazole, pyridine, quinoline, or 1,2,3,4-tetrahydroisoquinoline cyclic compound.

  本发明涉及新型的环化碳酰胺-氮杂杂环化合物，这些化合物是潜在的生理活性化合物（激动剂、拮抗剂和受体调节剂、酶抑制剂、抗肿瘤剂、抗菌和抗寄生虫剂等），还涉及一种包括环化碳酰胺-氮杂杂环化合物的焦点库、一种包括环化碳酰胺-氮杂杂环化合物作为活性成分的制药组合物，以及制备和使用这些化合物的方法。本发明涉及一般式1的环化碳酰胺-氮杂杂环化合物：其中：W是6-氧代哌嗪、[1,4]二氮杂环、[1,4]硫杂环或[1,4]噁唑杂环化合物，环化到至少一个可选取代和可选缩合的杂环化合物Q；R1、R2和R3独立地是氢原子、惰性取代基、可选取代的C1-C6烷基、可选取代的C3-C8环烷基、可选取代的苯基、可选取代的芳基或可选取代的杂环基；Q是吡咯、吡唑、咪唑、噻唑、吡咯烷、吲哚、苯并呋喃、4,5,6,7-四氢苯并噻吩、噻吩[3,2-b]吡咯、呋吒[3,2-b]吡咯、噻吩[2,3-b]吡咯、苯并咪唑、吡啶、喹啉或1,2,3,4-四氢异喹啉环化合物。
• Annellated carbamyl-aza-heterocyclic compounds, a focused library, pharmaceutical compositions, and methods of preparing the same
  申请人：Ivashchenko Alexander

  公开号：US20070191337A1

  公开（公告）日：2007-08-16

  This invention relates to novel annellated carbamyl-aza-heterocyclic compounds that are potential physiologically active compounds (agonists, antagonists, and receptor modulators, enzyme inhibitors, oncolytics, antibacterial and antiparasitic agents, and so on), to a focused library comprising annellated carbamyl-aza-heterocyclic compounds, a pharmaceutical composition comprising annellated carbamyl-aza-heterocyclic compounds as the active ingredient, and to methods of producing and using the same. The invention relates to annellated carbamyl-aza-heterocyclic compounds of general formula 1: wherein: W is 6-oxopiperazine, [1,4]diazepan, [1,4]thiazepan or [1,4]oxazepan compound annellated to at least one optionally substituted and optionally condensed heterocyclic compound Q; R 1 , R 2 and R 3 are, independently of one another, a hydrogen atom, an inert substituent, an optionally substituted C 1 -C 6 alkyl, an optionally substituted C 3 -C 8 cycloalkyl, an optionally substituted phenyl, an optionally substituted aryl, or an optionally substituted heterocyclyl; and Q is a pyrrole, pyrazole, imidazole, thiazole, pyrrolidine, indole, benzofuran, 4,5,6,7-tetrahydrobenzothiophene, thieno[3,2-b]pyrrole, furo[3,2-b]pyrrole, thieno[2,3-b]pyrrole, benzimidazole, pyridine, quinoline, or 1,2,3,4-tetrahydroisoquinoline cyclic compound.