(R)-(1-(3-氯苯基)-2-羟乙基)氨基甲酸叔丁酯 | 926291-64-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (R)-(1-(3-氯苯基)-2-羟乙基)氨基甲酸叔丁酯
• 中文别名: (R)-b-(Boc-氨基)-3-氯苯乙醇；(R)-N-BOC-间溴苯甘氨醇
• 英文名称: (R)-t-butyl (1-(3-chlorophenyl)-2-hydroxyethyl)carbamate
• 英文别名: [(R)-1-(3-chloro-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester；tert-Butyl [(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamate；(R)-tert-Butyl (1-(3-chlorophenyl)-2-hydroxyethyl)carbamate；tert-butyl N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamate
• CAS: 926291-64-7
• 化学式: C₁₃H₁₈ClNO₃
• 分子量: 271.744
• InChiKey: SWYMATJMMKRYJJ-NSHDSACASA-N

物化性质

• 沸点：
  405.9±40.0 °C(Predicted)
• 密度：
  1.195±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  58.6
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  (R)-(1-(3-氯苯基)-2-羟乙基)氨基甲酸叔丁酯 生成 (R)-t-butyl (2-amino-1-(3-chlorophenyl)ethyl)carbamate
  参考文献：
  名称：

  Design of Substituted Imidazolidinylpiperidinylbenzoic Acids as Chemokine Receptor 5 Antagonists: Potent Inhibitors of R5 HIV-1 Replication

  摘要：

  The redesign of the previously reported thiophene-3-yl-methyl urea series, as a result of potential cardiotoxicity, was successfully accomplished, resulting in the identification of a novel potent series of CCR5 antagonists containing the imidazolidinylpiperidinyl scaffold. The main redesign criteria were to reduce the number of rotatable bonds and to maintain an acceptable lipophilicity to mitigate hERG inhibition. The structure activity relationship (SAR) that was developed was used to identify compounds with the best pharmacological profile to inhibit HIV-1. As a result, five advanced compounds, 6d, 6e, 6i, 6h, and 6k, were further evaluated for receptor selectivity, antiviral activity against CCR5 using (RS) HIV-1 clinical isolates, and in vitro and in vivo safety. On the basis of these results, 6d and 6h were selected for further development.

  DOI：

  10.1021/jm401101p
• 作为产物：
  描述：

  氨基甲酸叔丁酯 、 3-氯苯乙烯 在 potassium osmate(VI) sodium hydroxide 、 tert-butyl hypochloride 、 (DHQD)2PHAL 作用下， 以 丙醇 为溶剂， 反应 0.17h， 以51%的产率得到(R)-(1-(3-氯苯基)-2-羟乙基)氨基甲酸叔丁酯
  参考文献：
  名称：

  WO2007/22371

  摘要：

  公开号：

文献信息

• SUBSTITUTED 2-ACETAMIDO-5-ARYL-1,2,4-TRIAZOLONES AND USE THEREOF
  申请人：Brüggemeier Ulf

  公开号：US20100261771A1

  公开（公告）日：2010-10-14

  The present application relates to new, substituted 2-acetamido-5-aryl-1,2,4-triazolones, to processes for preparing them, to their use alone or in combinations for the treatment and/or prevention of diseases and also to their use for the production of medicaments for the treatment and/or prevention of diseases, more particularly for the treatment and/or prevention of cardiovascular disorders.

  本申请涉及新的、取代的2-乙酰胺基-5-芳基-1,2,4-三唑酮，以及制备它们的方法，它们单独或组合用于治疗和/或预防疾病，以及它们用于生产用于治疗和/或预防疾病的药物，更具体地用于治疗和/或预防心血管疾病。
• Chemokine receptor binding compounds
  申请人：Zhou Yuanxi

  公开号：US20070066624A1

  公开（公告）日：2007-03-22

  The present invention relates to chemokine receptor binding compounds, pharmaceutical compositions and their use. More specifically, the present invention relates to modulators of chemokine receptor activity, preferably modulators of CCR4 or CCR5. In one aspect, these compounds demonstrate protective effects against infection of target cells by a human immunodeficiency virus (HIV).

  本发明涉及化学因子受体结合化合物、药物组合物及其使用。更具体地，本发明涉及化学因子受体活性调节剂，优选地为CCR4或CCR5的调节剂。在一个方面，这些化合物表现出对人类免疫缺陷病毒（HIV）感染靶细胞的保护效应。
• WO2007/22371
  申请人：——

  公开号：——

  公开（公告）日：——
• CHEMOKINE RECEPTOR BINDING COMPOUNDS
  申请人：Genzyme Corporation

  公开号：EP1924265A2

  公开（公告）日：2008-05-28
• Substituierte 2-acetamido-5-aryl-1,2,4-triazolone und deren Verwendung
  申请人：Bayer Intellectual Property GmbH

  公开号：EP2408751B1

  公开（公告）日：2017-08-23