tert-butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate | 928025-65-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: tert-butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate
• CAS: 928025-65-4
• 化学式: C₁₇H₂₂ClN₃O₂S
• 分子量: 367.9
• InChiKey: GUKIJLJQHXAKLF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  73.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 生成 6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzothiazole hydrochloride
  参考文献：
  名称：

  WO2007/126935

  摘要：

  公开号：
• 作为产物：
  描述：

  1,4-二氮杂环庚烷-1-甲酸叔丁酯 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hexamethyldisilazane 作用下， 以 二甲基亚砜 为溶剂， 反应 18.0h， 生成 tert-butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate
  参考文献：
  名称：

  Aryl 1,4-diazepane compounds as potent and selective CB2 agonists: Optimization of drug-like properties and target independent parameters

  摘要：

  A high throughput screening campaign identified aryl 1,4-diazepane compounds as potent and selective cannabinoid receptor 2 agonists as compared to cannabinoid receptor 1. This class of compounds suffered from poor drug-like parameters as well as low microsomal stability and poor solubility. Structure-activity relationships are described with a focus on improving the drug-like parameters resulting in compounds with improved solubility and permeability. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.068

文献信息

• Diazepan Orexin Receptor Antagonists
  申请人：Brashear Karen M.

  公开号：US20090124603A1

  公开（公告）日：2009-05-14

  The present invention is directed to diazepan compounds which are antagonists of orexin receptors, and which are useful in the treatment or prevention of neurological and psychiatric disorders and diseases in which orexin receptors are involved. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which orexin receptors are involved.

  本发明涉及一种二氮平类化合物，它们是促进睡眠的药物，可用于治疗或预防神经系统和精神障碍以及涉及促进睡眠的疾病。该发明还涉及包含这些化合物的制药组合物，以及在涉及促进睡眠的疾病的预防或治疗中使用这些化合物和组合物。
• Derivative having ppar agonistic activity
  申请人：Itai Akiko

  公开号：US20090286974A1

  公开（公告）日：2009-11-19

  A compound of the formula (I): a pharmaceutically acceptable salt or solvate thereof, wherein Ring Q is optionally substituted monocyclic aryl, optionally substituted monocyclic heteroaryl, optionally substituted fused aryl or optionally substituted fused heteroaryl, Y 1 is a bond or —NR 6 — or the like, Ring A is optionally substituted nonaromatic heterocyclediyl, a group of the formula: -Y 2 Z 1 - is a group of the formula: R 7 are each independently hydrogen, optionally substituted lower alkyl or the like, R 8 and R 9 are each independently hydrogen or optionally substituted lower alkyl, n is an integer between 1 and 3, Z 1 is a bond, —O—, —S— or —NR 9 —, Ring B is optionally substituted aromatic carbocyclediyl or optionally substituted aromatic heterocyclediyl, Y 3 is a bond, optionally substituted lower alkylene optionally intervened by —O—, optionally substituted lower alkenylene or the like, and Z 2 is COOR 3 or the like.

  化合物的公式（I）：其药物可接受的盐或溶剂，其中环Q是可选择的取代的单环芳基，可选择的取代的单环杂芳基，可选择的融合芳基或可选择的融合杂芳基，Y1是键或-NR6-或类似物，环A是可选择的取代的非芳香杂环二基，公式组：-Y2Z1-是公式组：R7各自独立地是氢，可选择的取代的低烷基或类似物，R8和R9各自独立地是氢或可选择的取代的低烷基，n是1到3之间的整数，Z1是键，-O-，-S-或-NR9-，环B是可选择的取代的芳香碳杂环二基或可选择的取代的芳香杂环二基，Y3是键，可选择的取代的低烷基，可选择地介入-O-，可选择的取代的低烯基或类似物，并且Z2是COOR3或类似物。
• DIAZEPAN OREXIN RECEPTOR ANTAGONISTS
  申请人：Merck Sharp & Dohme Corp.

  公开号：EP2001485B1

  公开（公告）日：2015-09-09
• US8097610B2
  申请人：——

  公开号：US8097610B2

  公开（公告）日：2012-01-17
• [EN] DIAZEPAN OREXIN RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DES RÉCEPTEURS DE L'OREXINE SOUS FORME DE COMPOSÉS DIAZÉPANE
  申请人：MERCK & CO INC

  公开号：WO2007126935A2

  公开（公告）日：2007-11-08

  [EN] The present invention is directed to diazepan compounds which are antagonists of orexin receptors, and which are useful in the treatment or prevention of neurological and psychiatric disorders and diseases in which orexin receptors are involved. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which orexin receptors are involved.
  [FR] La présente invention concerne des composés diazépane qui sont des antagonistes des récepteurs de l'orexine et qui sont utiles dans le traitement ou la prévention de troubles et de maladies neurologiques et psychiatriques dans lesquels les récepteurs de l'orexine sont impliqués. L'invention concerne également des compositions pharmaceutiques renfermant ces composés ainsi que l'utilisation de ces composés et de ces compositions dans la prévention ou le traitement de maladies dans lesquelles les récepteurs de l'orexine sont impliqués.