N-(2,2-dimethyl-5-(2-(4-(4-oxobutyl)phenyl)ethyl)-1,3-dioxan-5-yl)ethanamide | 896472-85-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-(2,2-dimethyl-5-(2-(4-(4-oxobutyl)phenyl)ethyl)-1,3-dioxan-5-yl)ethanamide
• CAS: 896472-85-8
• 化学式: C₂₀H₂₉NO₄
• 分子量: 347.455
• InChiKey: QBLQJOCDERCABZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  25.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  64.63
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  N-(2,2-dimethyl-5-(2-(4-(4-oxobutyl)phenyl)ethyl)-1,3-dioxan-5-yl)ethanamide 在 palladium on activated charcoal lithium aluminium tetrahydride 、 氢气 、 sodium hydride 、 三乙胺 作用下， 以 乙醚 、 二氯甲烷 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 19.5h， 生成 8-(4-(2-(5-acetylamino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl)phenyl)octyl 4-methylbenzenesulfonate
  参考文献：
  名称：

  Preparation of antibodies against a novel immunosuppressant, FTY720, and development of an enzyme immunoassay for FTY720

  摘要：

  FTY720 (1) is a novel immunosuppressant (immunomodulator), derived from ISP-1 (2: myriocin and thermozymocidin). To clarify the pharmacokinetic properties of 1, antibodies against 1 were prepared and a competitive enzyme immunoassay (EIA) was developed. Two kinds of haptens, 3 and 4, for 1 were synthesized and coupled to ovalbumin (OVA). Rabbits were immunized with 3-OVA or 4-OVA, and corresponding antibodies were obtained. Both antibodies recognized the 2-amino-2-(2-phenylethyl)propane-1,3-diol moiety in 1. Using the anti-3-OVA antibody, a competitive EIA for 1 was developed and evaluated. The range of quantification by the EIA was 0.06-10 ng/mL. The application of the EIA has enabled us to measure the FTY720 concentration in serum after oral administration of I (I mg/kg) to rats. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.01.071
• 作为产物：
  描述：

  N-(5-(2-(4-(4-hydroxybutyl)phenyl)ethyl)-2,2-dimethyl-1,3-dioxan-5-yl)ethanamide 在 草酰氯 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 0.17h， 以93%的产率得到N-(2,2-dimethyl-5-(2-(4-(4-oxobutyl)phenyl)ethyl)-1,3-dioxan-5-yl)ethanamide
  参考文献：
  名称：

  Preparation of antibodies against a novel immunosuppressant, FTY720, and development of an enzyme immunoassay for FTY720

  摘要：

  FTY720 (1) is a novel immunosuppressant (immunomodulator), derived from ISP-1 (2: myriocin and thermozymocidin). To clarify the pharmacokinetic properties of 1, antibodies against 1 were prepared and a competitive enzyme immunoassay (EIA) was developed. Two kinds of haptens, 3 and 4, for 1 were synthesized and coupled to ovalbumin (OVA). Rabbits were immunized with 3-OVA or 4-OVA, and corresponding antibodies were obtained. Both antibodies recognized the 2-amino-2-(2-phenylethyl)propane-1,3-diol moiety in 1. Using the anti-3-OVA antibody, a competitive EIA for 1 was developed and evaluated. The range of quantification by the EIA was 0.06-10 ng/mL. The application of the EIA has enabled us to measure the FTY720 concentration in serum after oral administration of I (I mg/kg) to rats. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.01.071