Ethyl spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate | 1000181-36-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: Ethyl spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
• 英文别名: ethyl spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
• CAS: 1000181-36-1
• 化学式: C₁₇H₂₁NO₂
• 分子量: 271.359
• InChiKey: KKMGANWNTXBHMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Ethyl spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate 、 2-氯-4-{[(5-氟-2-甲基苯基)羰基]氨基}苯甲酰氯化 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Next-generation spirobenzazepines: Identification of RWJ-676070 as a balanced vasopressin V1a/V2 receptor antagonist for human clinical studies

  摘要：

  We have continued to explore spirobenzazepines as vasopressin receptor antagonists to follow up on RWJ-339489 (2), which had advanced into preclinical development. Further structural modi. cations were pursued to find a suitable backup compound for human clinical studies. Thus, we identified carboxylic acid derivative 3 (RWJ-676070; JNJ-17158063) as a potent, balanced vasopressin V-1a/V-2 receptor antagonist with favorable properties for clinical development. Compound 3 is currently undergoing human clinical investigation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.059
• 作为产物：
  描述：

  1,2,3,5-四氢螺[4H-1-苯并氮杂卓-4,1’’-[2]环戊烯]-3’’-甲酸 、 乙醇 在 硫酸 作用下， 以94%的产率得到Ethyl spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
  参考文献：
  名称：

  Next-generation spirobenzazepines: Identification of RWJ-676070 as a balanced vasopressin V1a/V2 receptor antagonist for human clinical studies

  摘要：

  We have continued to explore spirobenzazepines as vasopressin receptor antagonists to follow up on RWJ-339489 (2), which had advanced into preclinical development. Further structural modi. cations were pursued to find a suitable backup compound for human clinical studies. Thus, we identified carboxylic acid derivative 3 (RWJ-676070; JNJ-17158063) as a potent, balanced vasopressin V-1a/V-2 receptor antagonist with favorable properties for clinical development. Compound 3 is currently undergoing human clinical investigation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.059

文献信息

• US7691844B2
  申请人：——

  公开号：US7691844B2

  公开（公告）日：2010-04-06