(1S,2S,6R,8S)-4-Ethyl-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0^2,6]decane | 98541-37-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (1S,2S,6R,8S)-4-Ethyl-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0^2,6]decane
• 英文别名: (3AS,4S,6S,7aR)-2-ethyl-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole；(1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
• CAS: 98541-37-8
• 化学式: C₁₂H₂₁BO₂
• 分子量: 208.109
• InChiKey: RJNDETPCVOUWAT-GUDRVLHUSA-N

物化性质

• 沸点：
  239.7±9.0 °C(Predicted)
• 密度：
  1.00±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.73
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (1S,2S,6R,8S)-4-Ethyl-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0^2,6]decane 在 盐酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 生成 (aR,3aS,4S,6S,7aR)-alpha-乙基六氢-3a,5,5-三甲基-4,6-甲桥-1,3,2-苯并二氧硼烷-2-甲胺盐酸盐
  参考文献：
  名称：

  P1 Phenethyl peptide boronic acid inhibitors of HCV NS3 protease

  摘要：

  A series of peptide boronic acids containing extended, hydrophobic P1 residues was prepared to probe the shallow, hydrophobic S1 region of HCV NS3 protease. The p-trifluoromethylphenethyl P1 substituent was identified as optimal with respect to inhibitor potency for NS3 and selectivity against elastase and chymotrypsin. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(02)00682-0
• 作为产物：
  描述：

  (1S,2S,3R,5S)-(+)-2,3-蒎烷二醇 、 Ethyl-di(propan-2-yloxy)borane 生成 (1S,2S,6R,8S)-4-Ethyl-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0^2,6]decane
  参考文献：
  名称：

  Identification of a potent and rapidly reversible inhibitor of the 20S-proteasome

  摘要：

  Synthesis and in vitro characterization of novel, lactam boronic acid based, selective, and rapidly reversible inhibitor 14 of the 20S-proteasome is presented. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.084