3-(氨基甲基)氮杂烷-1-羧酸叔丁酯 | 876147-47-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 中文名称: 3-(氨基甲基)氮杂烷-1-羧酸叔丁酯
• 英文名称: 1-(tert-butoxycarbonyl)perhydroazepin-3-ylmethylamine
• 英文别名: Tert-butyl 3-(aminomethyl)azepane-1-carboxylate
• CAS: 876147-47-6
• 化学式: C₁₂H₂₄N₂O₂
• 分子量: 228.335
• InChiKey: QTTMMHODJVCZPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  55.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(氨基甲基)氮杂烷-1-羧酸叔丁酯 在 N-甲基吗啉 、 盐酸 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-(perhydroazepin-3-ylmethyl)-2-(4-chlorophenyl)-4-methylthiazole-5-carboxamide
  参考文献：
  名称：

  Discovery of cyclic amine-substituted benzoic acids as PPARα agonists

  摘要：

  A series of novel cyclic amine-substituted benzoic acid derivatives were synthesized and evaluated for their PPAR alpha agonist activity. Strucure-activity relationship studies led to the identification of (S)-3-[3[2-(4-chlorophenyl)-4-methylthyazole-5-carboxamido] piperidin-1-yl] benzoic acid (S)-4f (KRP-105) as a potent and high subtype-selective human PPARa agonist. (S)-4f showed excellent PK profile and oral administration of (S)-4f to high-fat diet dogs effectively lowered triglycerides. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.002
• 作为产物：
  描述：

  N-[[1-(tert-Butoxycarbonyl)perhydroazepin-3-yl]methyl]phthalimide 在 肼 、 氢氧化钾 作用下， 以 甲醇 、 水 、 乙酸乙酯 为溶剂， 反应 3.0h， 以88%的产率得到3-(氨基甲基)氮杂烷-1-羧酸叔丁酯
  参考文献：
  名称：

  EP1780210

  摘要：

  公开号：

文献信息

• [EN] 4- BROMO - 5 - (2- CHLORO - BENZOYLAMINO) - 1H - PYRAZOLE - 3 - CARBOXYLIC ACID AMIDE DERIVATIVES AND RELATED COMPOUNDS AS BRADYKININ B1 RECEPTOR ANTAGONISTS FOR THE TREATMENT OF INFLAMMATORY DISEASES<br/>[FR] DERIVES AMIDES DE L'ACIDE CARBOXYLIQUE DE 4- BROMO - 5 - (2- CHLORO - BENZOYLAMINO) - 1H - PYRAZOLE 3 ET COMPOSES ASSOCIES EN TANT QU'ANTAGONISTES DE RECEPTEUR DE B1 DE LA BRADYKININE POUR LE TRAITEMENT DE MALADIES INFLAMMATOIRES
  申请人：ELAN PHARM INC

  公开号：WO2004098589A1

  公开（公告）日：2004-11-18

  Disclosed are compounds of formula I and II that are bradykinin B1 receptor antagonists and are useful for treating diseases, or relieving adverse symptoms associated with disease conditions, in mammals mediated by bradykinin B1 receptor. Certain of the compounds exhibit increased potency and are also expected to exhibit increased duration of action.

  公开的是化合物I和II的结构式，它们是激肽酶B1受体拮抗剂，适用于治疗哺乳动物中由激肽酶B1受体介导的疾病，或缓解与疾病状况相关的不良症状。其中某些化合物表现出增强的效力，并且预计还将表现出延长作用的特性。
• 2′ Biaryl amides as novel and subtype selective M1 agonists. Part I: Identification, synthesis, and initial SAR
  作者：Brian Budzik、Vincenzo Garzya、Dongchuan Shi、James J. Foley、Ralph A. Rivero、Christopher J. Langmead、Jeannette Watson、Zining Wu、Ian T. Forbes、Jian Jin

  DOI：10.1016/j.bmcl.2010.04.128

  日期：2010.6

  Biaryl amides were discovered as novel and subtype selective M1 muscarinic acetylcholine receptor agonists. The identification, synthesis, and initial structure–activity relationships that led to compounds 3j and 4c, possessing good M1 agonist potency and intrinsic activity, and subtype selectivity for M1 over M2–5, are described.

  发现联芳基酰胺是新型和亚型的选择性M 1毒蕈碱乙酰胆碱受体激动剂。描述了导致化合物3j和4c的鉴定，合成和初始结构-活性关系，它们具有良好的M 1激动剂效力和内在活性，以及​​M 1相对于M 2-5的亚型选择性。
• Substituted pyrazole derivatives and related compounds as bradykinin B1 receptor antagonists
  申请人：Tung S. Jay

  公开号：US20050020659A1

  公开（公告）日：2005-01-27

  Disclosed are compounds that are bradykinin B 1 receptor antagonists and are useful for treating diseases, or relieving adverse symptoms associated with disease conditions, in mammals mediated by bradykinin B 1 receptor. Certain of the compounds exhibit increased potency and are also expected to exhibit increased duration of action.

  本发明公开了一种布雷肯肽B1受体拮抗剂化合物，可用于治疗哺乳动物中由布雷肯肽B1受体介导的疾病或缓解与疾病状况相关的不良症状。其中某些化合物表现出增强的效力，并且预计也会表现出增强的作用持续时间。
• Novel Cyclic Amino Benzoic Acid Derivative
  申请人：Nomura Masahiro

  公开号：US20070249580A1

  公开（公告）日：2007-10-25

  The present invention relates to cyclic amino benzoic acid derivatives which are effective in therapy of lipid metabolism abnormality, diabetes and the like as a human peroxisome proliferators-activated receptor (PPAR) agonist, in particular, as an agonist against human PPARα isoform, and addition salts thereof, and pharmaceutical compositions containing these compounds. A cyclic amino benzoic acid derivative represented by the general formula (1) [wherein a ring Ar represents an aryl group which may have substituent, or the like; Y represents a C 1 -C 4 alkylene, C 2 -C 4 alkenylene, C 2 -C 4 alkynylene, or the like; Z represents an oxygen atom, sulfur atom or —(CH 2 ) n — (n represents 0, 1 or 2); X represents a hydrogen atom, halogen atom, lower alkyl group which may be substituted with a halogen atom, or the like; R represents a hydrogen atom or lower alkyl group, and —COOR substitutes for an ortho position or metha position of binding position of ring W] or a pharmaceutically acceptable salt thereof.

  本发明涉及循环氨基苯甲酸衍生物，作为人类过氧化物酶体增殖物激活受体（PPAR）激动剂，在治疗脂质代谢异常、糖尿病等方面具有有效性，特别是作为人类PPARα亚型的激动剂，以及其加成盐和含有这些化合物的药物组合物。其中，循环氨基苯甲酸衍生物的一般式（1）表示为[其中，环Ar表示可能具有取代基的芳基；Y表示C1-C4烷基、C2-C4烯基、C2-C4炔基或类似物；Z表示氧原子、硫原子或—（CH2）n—（n表示0、1或2）；X表示氢原子、卤原子、可能带有卤原子取代的低烷基或类似物；R表示氢原子或低烷基，而—COOR代替环W的结合位置的邻位或间位]或其药学上可接受的盐。
• 4-Bromo-5-(2-chloro-benzoylamino)-1h-pyrazole-3-carvoxylic acid amide derivatives and related compounds as bradykinin b1 receptor antagonists for the treatment of inflammatory diseases
  申请人：Tung S. Jay

  公开号：US20060281733A1

  公开（公告）日：2006-12-14

  Disclosed are compounds of formula I and II that are bradykinin B 1 receptor antagonists and are useful for treating diseases, or relieving adverse symptoms associated with disease conditions, in mammals mediated by bradykinin B 1 receptor. Certain of the compounds exhibit increased potency and are also expected to exhibit increased duration of action.

  本发明公开了式I和式II的化合物，它们是缓激肽B1受体拮抗剂，可用于治疗哺乳动物中由缓激肽B1受体介导的疾病，或缓解与疾病条件相关的不良症状。其中某些化合物表现出增强的效力，预计也会表现出增强的持续时间。