(+/-)-3-(1-methyl)ethyl-3,4-dihydroisoquinolin-1-(2H)-one | 848135-66-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: (+/-)-3-(1-methyl)ethyl-3,4-dihydroisoquinolin-1-(2H)-one
• 英文别名: 3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
• CAS: 848135-66-0
• 化学式: C₁₂H₁₅NO
• 分子量: 189.257
• InChiKey: AKRGOFLXBPUQSQ-UHFFFAOYSA-N

物化性质

• 熔点：
  124-126 °C
• 沸点：
  383.2±22.0 °C(Predicted)
• 密度：
  1.046±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 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-(1-methyl)ethyl-3,4-dihydroisoquinolin-1-(2H)-one 在 platinum(IV) oxide 盐酸 、 硫酸 、 氢溴酸 、 氢气 、 potassium nitrate 、 sodium nitrite 作用下， 以 甲醇 、 水 为溶剂， 20.0 ℃ 、344.74 kPa 条件下， 反应 5.0h， 生成 (+/-)-7-bromo-3-(1-methyl)ethyl-3,4-dihydroisoquinolin-1-(2H)-one
  参考文献：
  名称：

  Exploring the active site of phenylethanolamine N-methyltransferase: 3-alkyl-7-substituted-1,2,3,4-tetrahydroisoquinoline inhibitors

  摘要：

  A series of 3 -alkyl-7 -substituted-1,2,3,4-tetrahydroisoquinolines was synthesized and these compounds were evaluated for their PNMT inhibitory potency and affinity for the (alpha(2)-adrenoceptor. 7-Nitro-, 7-bromo-, 7-aminosulfonyl-, or 7-N-2,2,2-trifluoroethylaminosulfonyl-THIQs that possess a 3-alkyl substituent that is longer than a methyl group showed decreased PNMT inhibitory potency, except for 3-propyl-7-aminosulfonyl-THIQ, which displayed excellent PNMT inhibitory potency. The rank order for selectivity (PNMT vs the alpha(2)-adrenoceptor) is 3 -alkyl -7 -aminosulfonyl-THIQs congruent to 3-alkyl-7-N-2,2,2-trifluoroethylaminosulfonyl-THIQs > 3-alkyl-7-nitro-THlQs > 3-alkyl-7-bromo-THIQs. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.11.015
• 作为产物：
  描述：

  2-amino-1-phenyl-3-methylbutane 在 PPA 、 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 5.25h， 生成 (+/-)-3-(1-methyl)ethyl-3,4-dihydroisoquinolin-1-(2H)-one
  参考文献：
  名称：

  Exploring the active site of phenylethanolamine N-methyltransferase: 3-alkyl-7-substituted-1,2,3,4-tetrahydroisoquinoline inhibitors

  摘要：

  A series of 3 -alkyl-7 -substituted-1,2,3,4-tetrahydroisoquinolines was synthesized and these compounds were evaluated for their PNMT inhibitory potency and affinity for the (alpha(2)-adrenoceptor. 7-Nitro-, 7-bromo-, 7-aminosulfonyl-, or 7-N-2,2,2-trifluoroethylaminosulfonyl-THIQs that possess a 3-alkyl substituent that is longer than a methyl group showed decreased PNMT inhibitory potency, except for 3-propyl-7-aminosulfonyl-THIQ, which displayed excellent PNMT inhibitory potency. The rank order for selectivity (PNMT vs the alpha(2)-adrenoceptor) is 3 -alkyl -7 -aminosulfonyl-THIQs congruent to 3-alkyl-7-N-2,2,2-trifluoroethylaminosulfonyl-THIQs > 3-alkyl-7-nitro-THlQs > 3-alkyl-7-bromo-THIQs. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.11.015

文献信息

• METHODS FOR TREATING SCHIZOPHRENIA
  申请人：Lichter Jay

  公开号：US20120184547A1

  公开（公告）日：2012-07-19

  Provided herein are PAK inhibitors. Also provided herein are compositions and methods for treating an individual suffering from schizophrenia.

  提供PAK抑制剂。此外，还提供了用于治疗患有精神分裂症的个体的组合物和方法。
• METHODS FOR TREATING NEUROLOGICAL CONDITIONS
  申请人：Lichter Jay

  公开号：US20130225575A1

  公开（公告）日：2013-08-29

  Provided herein are PAK inhibitors. Also provided herein are compositions and methods for treating an individual suffering from certain neurological conditions.

  本文提供了PAK抑制剂。同时提供了用于治疗患有某些神经疾病的个体的组合物和方法。