2-[(1S)-6-(aminocarbonyl)-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl methanesulfonate | 439082-56-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2-[(1S)-6-(aminocarbonyl)-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl methanesulfonate
• 英文别名: 2-[(1S)-6-carbamoyl-3,4-dihydro-1H-isochromen-1-yl]ethyl methanesulfonate
• CAS: 439082-56-1
• 化学式: C₁₃H₁₇NO₅S
• 分子量: 299.348
• InChiKey: VHJPENWPAHZKRQ-LBPRGKRZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (3R)-1-(5-Acenaphthylenyl)-3-methylpiperazine 、 2-[(1S)-6-(aminocarbonyl)-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl methanesulfonate 生成 (1S)-1-{2-[(2R)-4-(5-Acenaphthylenyl)-2-methylpiperazinyl]ethyl}-3,4-dihydro-1H-2-benzopyran-6-carboxamide
  参考文献：
  名称：

  Isochroman compounds for treatment of cns disorders

  摘要：

  本发明涉及公式（I）的化合物，其中R1到R12，-W-V-，-X-Y-，p和n具有权利要求1中定义的值，它们的制备和用作药物。

  公开号：

  US20050014750A1
• 作为产物：
  描述：

  (1S)-1-(2-Hydroxyethyl)-3,4-dihydro-1H-2-benzopyran-6-carboxamide 、 甲基磺酰氯 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以70%的产率得到2-[(1S)-6-(aminocarbonyl)-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl methanesulfonate
  参考文献：
  名称：

  Naphthyl piperazines with dual activity as 5-HT1D antagonists and 5-HT reuptake inhibitors

  摘要：

  SAR around a known molecule with dual 5-HT1D antagonist and 5-HTtransporter inhibitory activity has led to the discovery of molecules with improved dual activity and reduced cross-reactivity toward other aminergic receptors (5-HT1 beta, alpha(1), and D-2). (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.03.101

文献信息

• Isochroman compounds for treatment of CNS disorders
  申请人：Eli Lilly and Company

  公开号：US07335660B2

  公开（公告）日：2008-02-26

  This invention relates to compounds of formula (I) where R1 to R12, —W—V—, —X—Y—, p and n have the values defined in claim 1, their preparation and use as pharmaceuticals for the treatment of central nervous system disorders, such as depression, bipolar disorder, and anxiety.

  本发明涉及公式（I）的化合物，其中R1至R12，-W-V-，-X-Y-，p和n具有声明1中定义的值，以及它们的制备和用作药物治疗中枢神经系统疾病，如抑郁症、双相情感障碍和焦虑症。
• ISOCHROMAN COMPOUNDS FOR TREATMENT OF CNS DISORDERS
  申请人：ELI LILLY AND COMPANY

  公开号：EP1458703A1

  公开（公告）日：2004-09-22
• US7335660B2
  申请人：——

  公开号：US7335660B2

  公开（公告）日：2008-02-26
• [EN] ISOCHROMAN COMPOUNDS FOR TREATMENT OF CNS DISORDERS<br/>[FR] COMPOSES ISOCHROMAN POUR LE TRAITEMENT DE TROUBLES DU SYSTEME NERVEUX
  申请人：LILLY CO ELI

  公开号：WO2003053948A1

  公开（公告）日：2003-07-03

  This invention relates to compounds of formula (I) where R1 to R12, -W-V-, -X-Y-, p and n have the values defined in claim 1, their preparation and use as pharmaceuticals.
• Naphthyl piperazines with dual activity as 5-HT1D antagonists and 5-HT reuptake inhibitors
  作者：Ana B. Bueno、Jeremy Gilmore、John Boot、Richard Broadmore、Jane Cooper、Jeremy Findlay、Lorna Hayhurst、Alicia Marcos、Carlos Montero、Stephen Mitchell、Graham Timms、Rosemarie Tomlinson、Louise Wallace、Leslie Walton

  DOI：10.1016/j.bmcl.2007.03.101

  日期：2007.6

  SAR around a known molecule with dual 5-HT1D antagonist and 5-HTtransporter inhibitory activity has led to the discovery of molecules with improved dual activity and reduced cross-reactivity toward other aminergic receptors (5-HT1 beta, alpha(1), and D-2). (c) 2007 Elsevier Ltd. All rights reserved.