2-[4-(1H-Indol-3-yl)-3,6-dihydro-2H-pyridin-1-ylmethyl]-2,3-dihydro-benzo[1,4]oxazine-4-carboxylic acid tert-butyl ester | 281658-39-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 2-[4-(1H-Indol-3-yl)-3,6-dihydro-2H-pyridin-1-ylmethyl]-2,3-dihydro-benzo[1,4]oxazine-4-carboxylic acid tert-butyl ester
• 英文别名: tert-butyl 2-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• CAS: 281658-39-7
• 化学式: C₂₇H₃₁N₃O₃
• 分子量: 445.561
• InChiKey: DJBSDMVLUXVMNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  57.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[4-(1H-Indol-3-yl)-3,6-dihydro-2H-pyridin-1-ylmethyl]-2,3-dihydro-benzo[1,4]oxazine-4-carboxylic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-[4-(1H-Indol-3-yl)-3,6-dihydro-2H-pyridin-1-ylmethyl]-3,4-dihydro-2H-benzo[1,4]oxazine
  参考文献：
  名称：

  Studies toward the discovery of the next generation of antidepressants. Part 5: 3,4-Dihydro-2H-benzo[1,4]oxazine derivatives with dual 5-HT1A receptor and serotonin transporter affinity

  摘要：

  The design, synthesis, and structure-activity relationship of two novel classes of benzoxazine derivatives with dual selective serotonin reuptake inhibitors and 5-HT1A receptor activities are described. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.054
• 作为产物：
  描述：

  3,4-二氢-2H-1,4-苯并恶嗪-2-甲醇 在 吡啶 、 三乙胺 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 生成 2-[4-(1H-Indol-3-yl)-3,6-dihydro-2H-pyridin-1-ylmethyl]-2,3-dihydro-benzo[1,4]oxazine-4-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Studies toward the discovery of the next generation of antidepressants. Part 5: 3,4-Dihydro-2H-benzo[1,4]oxazine derivatives with dual 5-HT1A receptor and serotonin transporter affinity

  摘要：

  The design, synthesis, and structure-activity relationship of two novel classes of benzoxazine derivatives with dual selective serotonin reuptake inhibitors and 5-HT1A receptor activities are described. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.054

文献信息

• US6221863B1
  申请人：——

  公开号：US6221863B1

  公开（公告）日：2001-04-24
• [EN] 3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE DERIVATIVES<br/>[FR] DERIVES DE LA 3,4-DIHYDRO-2H BENZO[1,4]OXAZINE
  申请人：AMERICAN HOME PROD

  公开号：WO2000040581A1

  公开（公告）日：2000-07-13

  Compounds are provided having formula (I) wherein: R1 is hydrogen or halogen; R2 is hydrogen, alkoxy or carboximide; R3 is hydrogen, alkyl, alkylaryl, aryl or substituted aryl; R4 is hydrogen, CN, halogen, or carboximide; and X is CH or N; or a pharmaceutically acceptable salt thereof which are useful as anxiolytic and/or antidepressant agents.
• Studies toward the discovery of the next generation of antidepressants. Part 5: 3,4-Dihydro-2H-benzo[1,4]oxazine derivatives with dual 5-HT1A receptor and serotonin transporter affinity
  作者：Dahui Zhou、Boyd L. Harrison、Uresh Shah、Terrance H. Andree、Geoffrey A. Hornby、Rosemary Scerni、Lee E. Schechter、Deborah L. Smith、Kelly M. Sullivan、Richard E. Mewshaw

  DOI：10.1016/j.bmcl.2005.11.054

  日期：2006.3

  The design, synthesis, and structure-activity relationship of two novel classes of benzoxazine derivatives with dual selective serotonin reuptake inhibitors and 5-HT1A receptor activities are described. (C) 2005 Elsevier Ltd. All rights reserved.