(1S,2S,6R,8S)-2,9,9-trimethyl-4-[2-(4-methylphenyl)ethyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane | 476334-53-9

• 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)-2,9,9-trimethyl-4-[2-(4-methylphenyl)ethyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
• CAS: 476334-53-9
• 化学式: C₁₉H₂₇BO₂
• 分子量: 298.233
• InChiKey: XKHHRGLHSQDYHB-BMFAXAFESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.27
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (1S,2S,6R,8S)-2,9,9-trimethyl-4-[2-(4-methylphenyl)ethyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane 在 盐酸 、 zinc(II) chloride 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 生成 (1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
  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 、 2-[2-(4-methylphenyl)ethyl]-benzo-1,3,2-dioxaborole 以 四氢呋喃 为溶剂， 生成 (1S,2S,6R,8S)-2,9,9-trimethyl-4-[2-(4-methylphenyl)ethyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
  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