3-(6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine | 1610548-52-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: 3-(6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
• CAS: 1610548-52-1
• 化学式: C₂₀H₂₆N₂O₂
• 分子量: 326.439
• InChiKey: ADILBCQTVRSDGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.0
• 重原子数：
  24.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  47.72
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-(hydroxyimino)acetate 、 3-(6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine 生成
  参考文献：
  名称：

  Design, synthesis, and characterization of novel, nonquaternary reactivators of GF-inhibited human acetylcholinesterase

  摘要：

  The goal of this research was to identify structurally novel, non-quaternarypyridinium reactivators of GF (cyclosarin)-inhibited hAChE that possess the capacity to mediate in vitro reactivation of GF-inhibited human acetylcholinesterase (hAChE). New compounds were designed, synthesized and assessed in GFinhibited hAChE assays. Structure activity relationships for AChE binding and reactivation of GF-inhibited hAChE were developed. Lead compounds from two different chemical series, represented by compounds 17 and 38, displayed proficient in vitro reactivation of GF- inhibited hAChE, while also possessing low inhibition of native enzyme. (c) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.02.049