1-[[3'-Amino-(1,1'-biphenyl)-4-yl]methyl]-2-[(1,1-dimethylethoxy)-carbonyl]-6,7-bis(phenylmethoxy)-1,2,3,4-TetrahYdroisoquinoline | 241467-51-6

• 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: 1-[[3'-Amino-(1,1'-biphenyl)-4-yl]methyl]-2-[(1,1-dimethylethoxy)-carbonyl]-6,7-bis(phenylmethoxy)-1,2,3,4-TetrahYdroisoquinoline
• 英文别名: tert-butyl 1-[[4-(3-aminophenyl)phenyl]methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• CAS: 241467-51-6
• 化学式: C₄₁H₄₂N₂O₄
• 分子量: 626.795
• InChiKey: XESCZOUUTBJYPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.5
• 重原子数：
  47
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  74
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-[[3'-Amino-(1,1'-biphenyl)-4-yl]methyl]-2-[(1,1-dimethylethoxy)-carbonyl]-6,7-bis(phenylmethoxy)-1,2,3,4-TetrahYdroisoquinoline 在 吡啶 、 盐酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 N-[4'-(6,7-dihydroxy-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-biphenyl-3-yl]-4-(3-hexyl-ureido)-benzenesulfonamide
  参考文献：
  名称：

  Tetrahydroisoquinoline derivatives containing a benzenesulfonamide moiety as potent, selective human β3 adrenergic receptor agonists

  摘要：

  Tetrahydroisoquinoline derivatives containing a 4-(hexylureido)benzenesulfonamide were examined as human beta (3) adrenergic receptor (AR) agonists. Notably, 4,4-biphenyl derivative 9 was a 6 nM full agonist of the beta (3) AR. Naphthyloxy compound 18 (beta (3) EC50 = 78 nM) did not activate the beta (1) and beta (2) ARs at 10 muM, and showed >1000-fold selectivity over binding to the beta (1) and beta (2) ARs. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00459-5
• 作为产物：
  描述：

  3-氨基苯硼酸 、 1-[(4-Bromophenyl)methyl]-2-[(1,1-dimethylethoxy)carbonyl]-6,7-bis(phenylmethoxy)-1,2,3,4-tetrahydroisoquinoline 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 乙醇 、 甲苯 为溶剂， 生成 1-[[3'-Amino-(1,1'-biphenyl)-4-yl]methyl]-2-[(1,1-dimethylethoxy)-carbonyl]-6,7-bis(phenylmethoxy)-1,2,3,4-TetrahYdroisoquinoline
  参考文献：
  名称：

  Tetrahydroisoquinoline derivatives containing a benzenesulfonamide moiety as potent, selective human β3 adrenergic receptor agonists

  摘要：

  Tetrahydroisoquinoline derivatives containing a 4-(hexylureido)benzenesulfonamide were examined as human beta (3) adrenergic receptor (AR) agonists. Notably, 4,4-biphenyl derivative 9 was a 6 nM full agonist of the beta (3) AR. Naphthyloxy compound 18 (beta (3) EC50 = 78 nM) did not activate the beta (1) and beta (2) ARs at 10 muM, and showed >1000-fold selectivity over binding to the beta (1) and beta (2) ARs. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00459-5

文献信息

• US6043253A
  申请人：——

  公开号：US6043253A

  公开（公告）日：2000-03-28