tert-butyl (2-methoxybenzyl)(3-(2-oxoethyl)benzyl)carbamate | 1356073-09-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: tert-butyl (2-methoxybenzyl)(3-(2-oxoethyl)benzyl)carbamate
• CAS: 1356073-09-0
• 化学式: C₂₂H₂₇NO₄
• 分子量: 369.461
• InChiKey: BPECPYBUXRNGBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.37
• 重原子数：
  27.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  55.84
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (2-methoxybenzyl)(3-(2-oxoethyl)benzyl)carbamate 在 盐酸 、 sodium cyanoborohydride 、 三氟乙酸 作用下， 以 甲醇 、 乙醇 、 乙腈 为溶剂， 反应 120.0h， 生成 4-hydroxy-7-[1R-hydroxy-2-(2-{3-[(2-methoxy-benzylamino)-methyl]-phenyl}-ethylamino)-ethyl]-3H-benzothiazol-2-one bis-malonate
  参考文献：
  名称：

  From libraries to candidate: The discovery of new ultra long-acting dibasic β2-adrenoceptor agonists

  摘要：

  Libraries of dibasic compounds designed around the molecular scaffold of the DA(2)/beta(2) dual agonist sibenadet (Viozan (TM)) have yielded a number of promising starting points that have been further optimised into novel potent and selective target molecules with required pharmacokinetic properties. From a short-list, 31 was discovered as a novel, high potency, and highly efficacious beta(2)-agonist with high selectivity and a duration of action commensurable with once daily dosing. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.049
• 作为产物：
  描述：

  3-(2-羟基乙基)苯甲醛 在 sodium tetrahydroborate 、 戴斯-马丁氧化剂 、 对甲苯磺酸 作用下， 以 乙醇 、 二氯甲烷 、 甲苯 为溶剂， 生成 tert-butyl (2-methoxybenzyl)(3-(2-oxoethyl)benzyl)carbamate
  参考文献：
  名称：

  From libraries to candidate: The discovery of new ultra long-acting dibasic β2-adrenoceptor agonists

  摘要：

  Libraries of dibasic compounds designed around the molecular scaffold of the DA(2)/beta(2) dual agonist sibenadet (Viozan (TM)) have yielded a number of promising starting points that have been further optimised into novel potent and selective target molecules with required pharmacokinetic properties. From a short-list, 31 was discovered as a novel, high potency, and highly efficacious beta(2)-agonist with high selectivity and a duration of action commensurable with once daily dosing. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.049