3-bromo-7-phenylperhydroazepin-2-one | 152607-29-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 英文名称: 3-bromo-7-phenylperhydroazepin-2-one
• 英文别名: 3-Bromo-7-phenyl-hexahydroazepin-2-one；3-bromo-7-phenylazepan-2-one
• CAS: 152607-29-9
• 化学式: C₁₂H₁₄BrNO
• 分子量: 268.153
• InChiKey: DVOBTYUMSBEKMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3-bromo-7-phenylperhydroazepin-2-one 在 镍 sodium azide 、 氢气 、 sodium hydride 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 paraffin 为溶剂， 生成 ethyl (2S)-2-[[(3R,7S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-7-phenylazepan-3-yl]amino]-4-phenylbutanoate
  参考文献：
  名称：

  Angiotensin-converting enzyme inhibitors. 2. Perhydroazepin-2-one derivatives

  摘要：

  alpha-[(3S)-3-[[(S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-2-oxo-6 or 7-phenylperhydroazepin-1-yl]acetic acids (monoester monoacids) and their dicarboxylic acids were synthesized, and their angiotensin-converting enzyme (ACE) inhibitory activities were evaluated. The dicarboxylic acids having phenyl substituents at the 6R, 6S, and 7S positions on the azepinone ring showed potent inhibition in vitro. The corresponding monoester monoacids, when administered orally, suppressed the pressor response to angiotensin I administered intravenously. The monoester monoacids having the phenyl substituent at the 6-position showed a longer duration of action than one having the substituent at the 7-position. The structure-activity relationship was studied on the basis of the conformational energy calculation.

  DOI：

  10.1021/jm00397a027
• 作为产物：
  描述：

  hexahydro-7-phenyl-1H-azepin-2-one 在 五氯化磷 、 溴 、 碘 作用下， 以 二氯甲烷 为溶剂， 反应 2.5h， 生成 3-bromo-7-phenylperhydroazepin-2-one
  参考文献：
  名称：

  Cgrp Receptor Antagonists

  摘要：

  化合物的化学式I：和化学式II：（其中变量R1、R2、R3、R4、A、B、D、G、J、Q、T、W、X和Y的定义如下）可作为CGRP受体拮抗剂，在涉及CGRP的疾病的治疗或预防中有用，包括这些化合物的药物组合物、使用这些化合物和组合物来预防或治疗涉及CGRP的疾病。

  公开号：

  US20070287696A1

文献信息

• Cgrp Receptor Antagonists
  申请人：Burgey S. Christopher

  公开号：US20070287696A1

  公开（公告）日：2007-12-13

  Compounds of Formula I: and Formula II: (where variables R 1 , R 2 , R 3 , R 4 , A, B, D, G, J, Q, T, W, X and Y are as defined herein) useful as antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which the CGRP is involved, pharmaceutical compositions comprising these compounds, use of these compounds and compositions to prevent or treat diseases involving CGRP.

  化合物的化学式I：和化学式II：（其中变量R1、R2、R3、R4、A、B、D、G、J、Q、T、W、X和Y的定义如下）可作为CGRP受体拮抗剂，在涉及CGRP的疾病的治疗或预防中有用，包括这些化合物的药物组合物、使用这些化合物和组合物来预防或治疗涉及CGRP的疾病。
• Substituted tetrahydrobenzazepinones
  申请人：Pfizer Inc.

  公开号：US05484917A1

  公开（公告）日：1996-01-16

  The present invention relates to novel substituted hexahydroazepinones and tetrahydrobenzazepinones of the formulae ##STR1## wherein R.sup.1, Z.sup.1, Z.sup.2, W.sup.1, W.sup.2, Y.sup.1 and Y.sup.2 are as defined below, and to novel intermediates used in the synthesis of such compounds. Such compounds are useful in the treatment and prevention of gastrointestinal disorders, pain and anxiety disorders.

  本发明涉及新型的取代的六氢吖啶酮和四氢苯并吖啶酮，其分子式为##STR1##其中R.sup.1、Z.sup.1、Z.sup.2、W.sup.1、W.sup.2、Y.sup.1和Y.sup.2如下所定义，并涉及用于合成这类化合物的新型中间体。这些化合物在治疗和预防胃肠道疾病、疼痛和焦虑症方面具有用途。
• Substituted hexahdryoazepinones and tetrahydrobenzazepinones
  申请人：Pfizer Inc.

  公开号：US05643904A1

  公开（公告）日：1997-07-01

  The present invention relates to novel substituted hexahydroazepinones and tetrahydrobenzazepinones of the formulae ##STR1## wherein R.sup.1, Z.sup.1, Z.sup.2, W.sup.1, W.sup.2, Y.sup.1 and Y.sup.2 are as defined below, and to novel intermediates used in the synthesis of such compounds. Such compounds are useful in the treatment and prevention of gastrointestinal disorders, pain and anxiety disorders.

  本发明涉及式子如下的新型取代的六氢氮杂环己酮和四氢苯并氮杂环己酮化合物：##STR1## 其中R1，Z1，Z2，W1，W2，Y1和Y2如下所定义，并且涉及用于合成这种化合物的新型中间体。这些化合物在治疗和预防胃肠道疾病、疼痛和焦虑症方面有用。
• Lactams and bicyclic lactams useful as cholecystokinin antagonists
  申请人：Merck & Co., Inc.

  公开号：US04757068A1

  公开（公告）日：1988-07-12

  This invention relates to lactams, bicyclic lactams and related compounds which are useful as cholecystokinin antagonists.

  该发明涉及乳内酰胺，双环乳内酰胺及相关化合物，它们可用作胆囊收缩素拮抗剂。
• Cgrp receptor antagonists
  申请人：Burgey S. Christopher

  公开号：US20060194783A1

  公开（公告）日：2006-08-31

  The present invention is directed to compounds of Formula I and Formula II: (where variables R1, R2, R3, R4, R6, A, B, G, J, W, X and Y are as defined herein) useful as antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which the CGRP is involved, such as headache, migraine and cluster headache. 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 CGRP is involved.

  本发明涉及式I和式II的化合物：（其中变量R1、R2、R3、R4、R6、A、B、G、J、W、X和Y如本文所定义），其作为CGRP受体拮抗剂在治疗或预防涉及CGRP的疾病，例如头痛、偏头痛和群发性头痛中有用。本发明还涉及包含这些化合物的制药组合物以及在预防或治疗涉及CGRP的这些疾病中使用这些化合物和组合物的用途。