2-[(benzyl-methyl-amino)-methyl]-3,4-dihydro-2H-naphthalen-1-one; hydrochloride | 74713-10-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 2-[(benzyl-methyl-amino)-methyl]-3,4-dihydro-2H-naphthalen-1-one; hydrochloride
• 英文别名: 2-[(Benzyl-methyl-amino)-methyl]-3,4-dihydro-2H-naphthalin-1-on; Hydrochlorid；2-[[benzyl(methyl)amino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
• CAS: 74713-10-3
• 化学式: C₁₉H₂₁NO*ClH
• 分子量: 315.843
• InChiKey: VYIOVXQLMBWFET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.99
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  20.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-[(benzyl-methyl-amino)-methyl]-3,4-dihydro-2H-naphthalen-1-one; hydrochloride 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 trans-2-benzylmethylaminomethyl-1,2,3,4-tetrahydronaphthalen-1-ol 、
  参考文献：
  名称：

  Synthesis and structure–activity relationships of selective norepinephrine reuptake inhibitors (sNRI) with a heterocyclic ring constraint

  摘要：

  The design, synthesis and SAR of a series of heterocyclic ring-constrained norepinephrine reuptake inhibitors are described. As racemates, the best compounds compare favorably with atomoxetine (IC50's < 10 nM) in potency at the transporter. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.050
• 作为产物：
  描述：

  聚合甲醛 、 N-甲基苄胺 、 3,4-二氢-1(2H)-萘酮 在 盐酸 作用下， 反应 16.0h， 生成 2-[(benzyl-methyl-amino)-methyl]-3,4-dihydro-2H-naphthalen-1-one; hydrochloride
  参考文献：
  名称：

  Synthesis and structure–activity relationships of selective norepinephrine reuptake inhibitors (sNRI) with a heterocyclic ring constraint

  摘要：

  The design, synthesis and SAR of a series of heterocyclic ring-constrained norepinephrine reuptake inhibitors are described. As racemates, the best compounds compare favorably with atomoxetine (IC50's < 10 nM) in potency at the transporter. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.050

文献信息

• AMINOMETHYLCARBOXYLIC ACID DERIVATIVES
  申请人：Akzo Nobel N.V.

  公开号：EP1100769B1

  公开（公告）日：2002-12-04
• US6410592B1
  申请人：——

  公开号：US6410592B1

  公开（公告）日：2002-06-25
• Synthesis and structure–activity relationships of selective norepinephrine reuptake inhibitors (sNRI) with a heterocyclic ring constraint
  作者：Sarah Hudson、Mehrak Kiankarimi、Wendy Eccles、Yalda S. Mostofi、Marc J. Genicot、Wesley Dwight、Beth A. Fleck、Kathleen Gogas、Warren S. Wade

  DOI：10.1016/j.bmcl.2008.07.050

  日期：2008.8

  The design, synthesis and SAR of a series of heterocyclic ring-constrained norepinephrine reuptake inhibitors are described. As racemates, the best compounds compare favorably with atomoxetine (IC50's < 10 nM) in potency at the transporter. (c) 2008 Elsevier Ltd. All rights reserved.