1-苄基-5-氧代氮杂环庚烷-4-甲酸乙酯 | 19673-12-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-苄基-5-氧代氮杂环庚烷-4-甲酸乙酯
• 中文别名: 六氢-5-氧代-1-苄基-1H-氮杂卓-4-甲酸乙酯
• 英文名称: ethyl-1-benzyl-5-oxoazepane-4-carboxylate
• 英文别名: 1-benzyl-5-oxo-azepane-4-carboxylic acid ethyl ester；ethyl 1-benzyl-5-oxoperhydroazepine-4-carboxylate；Ethyl 1-benzyl-5-oxoazepane-4-carboxylate
• CAS: 19673-12-2
• 化学式: C₁₆H₂₁NO₃
• 分子量: 275.348
• InChiKey: YYCFGTMTPVIMLW-UHFFFAOYSA-N

物化性质

• 沸点：
  389.8±42.0 °C(Predicted)
• 密度：
  1.127

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  46.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  1-苄基-5-氧代氮杂环庚烷-4-甲酸乙酯 在 四乙基氯化铵 、 氨 、 水 、 sodium ethanolate 、 锌 、 三氯氧磷 作用下， 以 四氢呋喃 、 乙醇 、 丙腈 为溶剂， 反应 42.0h， 生成
  参考文献：
  名称：

  Pyrimido[4,5-d]azepines as potent and selective 5-HT2C receptor agonists: Design, synthesis, and evaluation of PF-3246799 as a treatment for urinary incontinence

  摘要：

  New pyrimido[4,5-d]azepines 7 are disclosed as potent 5-HT2C receptor agonists. A preferred example, 7b had minimal activation at either the 5-HT2A or 5-HT2B receptors combined with robust efficacy in a preclinical canine model of stress urinary incontinence (SUI) and attractive pharmacokinetic and safety properties. Based on this profile, 7b (PF-3246799) was identified as a candidate for clinical development for the treatment of SUI. In addition, it proved to be critical to build an understanding of the translation between recombinant cell-based systems, native tissue preparations and in vivo preclinical models. This was a significant undertaking and proved to be crucial in compound selection. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.120
• 作为产物：
  描述：

  重氮乙酸乙酯 、 N-苄基哌啶酮 在 三氟化硼乙醚 、 碳酸氢钠 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 2.0h， 以27%的产率得到1-苄基-5-氧代氮杂环庚烷-4-甲酸乙酯
  参考文献：
  名称：

  BICYCLIC PYRIMIDINE DERIVATIVES

  摘要：

  提供上述公式（I）所代表的双环嘧啶衍生物，或其季铵盐，或其药用盐等。这些化合物具有抗炎活性或对TARC和/或MDC功能的调节活性，并且可用于治疗和/或预防与T细胞相关的疾病，如过敏性疾病、自身免疫疾病或移植排斥等。

  公开号：

  EP1552842A1

文献信息

• [EN] PYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE<br/>[FR] COMPOSÉS DE PYRIMIDINE, COMPOSITIONS ET PROCÉDÉS D'UTILISATION
  申请人：GENENTECH INC

  公开号：WO2010014939A1

  公开（公告）日：2010-02-04

  Disclosed are compounds of Formula I, including steroisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, that are useful in modulating PIKK related kinase signaling, e.g., mTOR, and for the treatment of diseases (e.g., cancer) that are mediated at least in part by the dysregulation of the PIKK signaling pathway (e.g., mTOR).

  揭示了公式I的化合物，包括立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和其药学上可接受的盐，这些化合物在调节PIKK相关激酶信号传导方面很有用，例如mTOR，并用于治疗至少部分由PIKK信号传导途径失调引起的疾病（例如癌症）。
• BICYCLIC PYRIMIDINE DERIVATIVES
  申请人：KYOWA HAKKO KOGYO CO., LTD.

  公开号：EP1552842A1

  公开（公告）日：2005-07-13

  [wherein m and n may be the same or different and each represents an integer of 1 to 3 wherein m + n is 4 or less; R1 represents NR4R5 (wherein R4 and R5 may be the same or different and each represents a hydrogen atom, substituted or unsubstituted lower alkyl, substituted or unsubstituted aralkyl or the like); R2 represents the above Formula (II), Formula (IV) or the like; A represents a single bond, -C(=O)-, -SO2-, -OC(=O)- or the like; and R3 represents substituted or unsubstituted lower alkyl, substituted or unsubstituted cycloalkyl, substituted or unsubstituted aralkyl or the like] Bicyclic pyrimidine derivatives represented by the above Formula (I), or quaternary ammonium salts thereof, or pharmaceutically acceptable salts thereof, or the like, are provided. These have anti-inflammatory activities or modulation activities on the functions of TARC and/or MDC and are useful for treating and/or preventing a disease which is related to T cells, such as an allergic disease, an autoimmune disease or transplant rejection.

  提供上述公式（I）所代表的双环嘧啶衍生物，或其季铵盐，或其药用盐等。这些化合物具有抗炎活性或对TARC和/或MDC功能的调节活性，并且可用于治疗和/或预防与T细胞相关的疾病，如过敏性疾病、自身免疫疾病或移植排斥等。
• TETRAHYDROPYRIDO[3,4-D]PYRIMIDINES AND RELATED ANALOGUES
  申请人：Xu Yuelian

  公开号：US20080051387A1

  公开（公告）日：2008-02-28

  Tetrahydropyrido[3,4-d]pyrimidines and related analogues are provided, of the formula: in which variables are as described herein, as are methods for their preparation and use. Such compounds may generally be used to modulate ligand binding to histamine H3 receptors in vivo or in vitro, and are partially useful in the treatment of a variety of disorders in humans, domesticated companion animals and livestock animals. Pharmaceutical compositions and therapeutic methods are provided, as are methods for using such ligands for detecting histamine H3 receptors (e.g., receptor localization studies).

  提供了Tetrahydropyrido[3,4-d]pyrimidines及其相关类似物，其化学式为：其中变量如本文所述，同时提供了其制备和使用的方法。这些化合物通常可用于调节体内或体外组绑定到组胺H3受体的配体，并在人类、家畜伴侣动物和家畜动物的多种疾病治疗中部分有用。提供了制药组合物和治疗方法，以及使用此类配体检测组胺H3受体的方法（例如，受体定位研究）。
• Bicyclic pyrimidine derivatives
  申请人：Arai Hitoshi

  公开号：US20070037834A1

  公开（公告）日：2007-02-15

  [wherein m and n may be the same or different and each represents an integer of 1 to 3 wherein m+n is 4 or less; R 1 represents —NR 4 R 5 (wherein R 4 and R 5 may be the same or different and each represents a hydrogen atom, substituted or unsubstituted lower alkyl, substituted or unsubstituted aralkyl or the like); R 2 represents the above Formula (II), Formula (IV) or the like; A represents a single bond, —C(═O)—, —SO 2 —, —OC(═O)— or the like; and R 3 represents substituted or unsubstituted lower alkyl, substituted or unsubstituted cycloalkyl, substituted or unsubstituted aralkyl or the like] Bicyclic pyrimidine derivatives represented by the above Formula (I), or quaternary ammonium salts thereof, or pharmaceutically acceptable salts thereof, or the like, are provided. These have anti-inflammatory activities or modulation activities on the functions of TARC and/or MDC and are useful for treating and/or preventing a disease which is related to T cells, such as an allergic disease, an autoimmune disease or transplant rejection.

  提供上述公式（I）所代表的双环嘧啶衍生物，其中m和n可以相同或不同，每个表示1至3的整数，其中m+n小于等于4；R1表示—NR4R5（其中R4和R5可以相同或不同，每个表示氢原子，取代或未取代的低碳基，取代或未取代的芳基烷基或类似物）；R2表示上述公式（II），公式（IV）或类似物；A表示单键，—C（═O）—，—SO2—，—OC（═O）—或类似物；R3表示取代或未取代的低碳基，取代或未取代的环烷基，取代或未取代的芳基烷基或类似物。还提供了上述公式（I）所代表的四元铵盐或药学上可接受的盐或类似物。这些化合物具有抗炎活性或对TARC和/或MDC功能的调节活性，并且用于治疗和/或预防与T细胞相关的疾病，例如过敏性疾病，自身免疫性疾病或移植排斥。
• PYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE
  申请人：Bergeron Philippe

  公开号：US20100069357A1

  公开（公告）日：2010-03-18

  Disclosed are compounds of Formula I, including steroisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, that are useful in modulating PIKK related kinase signaling, e.g., mTOR, and for the treatment of diseases (e.g., cancer) that are mediated at least in part by the dysregulation of the PIKK signaling pathway (e.g., mTOR).

  本发明涉及I式化合物，包括其立体异构体、几何异构体、互变异构体、溶剂化物、代谢物和药学上可接受的盐，其对调节PIKK相关激酶信号传导，例如mTOR，并用于治疗至少部分由PIKK信号通路失调介导的疾病（例如癌症）具有用处。