6-Amino-7-phenyl-heptanoic acid methyl ester | 170687-87-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6-Amino-7-phenyl-heptanoic acid methyl ester
• CAS: 170687-87-3
• 化学式: C₁₄H₂₁NO₂
• 分子量: 235.326
• InChiKey: KSJDXOPBFCCNAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.29
• 重原子数：
  17.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.32
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  6-Amino-7-phenyl-heptanoic acid methyl ester 在 palladium on activated charcoal sodium tetrahydroborate 、 氢气 作用下， 以 甲醇 、 乙醇 、 乙腈 为溶剂， 反应 0.5h， 生成 6-[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-7-phenyl-heptanoic acid methyl ester
  参考文献：
  名称：

  Beta 3 agonists. Part 1: evolution from inception to BMS-194449

  摘要：

  Screening of the BMS collection identified 4-hydroxy-3-methylsulfonanilidoethanolamines as full beta 3 agonists. Substitution of the ethanolamine nitrogen with a benzyl group bearing a para hydrogen bond acceptor promoted beta (3) selectivity. SAR elucidation established that highly selective beta (3) agonists were generated upon substitution of C-alpha with either benzyl to form (R)-1,2-diarylethylamines or with aryl to generate 1,1-diarylmethylamines. This latter subset yielded a clinical candidate, BMS-194449 (35).(1) (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00628-x
• 作为产物：
  描述：

  甲醇 、 7-benzylazepan-2-one 在 盐酸 作用下， 生成 6-Amino-7-phenyl-heptanoic acid methyl ester
  参考文献：
  名称：

  Beta 3 agonists. Part 1: evolution from inception to BMS-194449

  摘要：

  Screening of the BMS collection identified 4-hydroxy-3-methylsulfonanilidoethanolamines as full beta 3 agonists. Substitution of the ethanolamine nitrogen with a benzyl group bearing a para hydrogen bond acceptor promoted beta (3) selectivity. SAR elucidation established that highly selective beta (3) agonists were generated upon substitution of C-alpha with either benzyl to form (R)-1,2-diarylethylamines or with aryl to generate 1,1-diarylmethylamines. This latter subset yielded a clinical candidate, BMS-194449 (35).(1) (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00628-x