tert-butyl α-(diethoxyphosphinyl)propionate | 31460-03-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机膦酸及其衍生物
• 英文名称: tert-butyl α-(diethoxyphosphinyl)propionate
• 英文别名: tert-butyl 2-(diethoxyphosphinyl)propionate；tert-butyl 2-(diethoxyphosphoryl)propanoate；t-butyl 2-(diethylphosphono)propanoate；2-(diethoxy-phosphoryl)-propionic acid tert-butyl ester；2-(diethylphosphono)propanoic acid tert-butyl ester；2-(diethylphosphono) propionic acid t-butyl ester；tert-butyl 2-diethoxyphosphorylpropanoate
• CAS: 31460-03-4
• 化学式: C₁₁H₂₃O₅P
• 分子量: 266.274
• InChiKey: YMMCNZHNCAARBJ-UHFFFAOYSA-N

物化性质

• 沸点：
  321.3±25.0 °C(Predicted)
• 密度：
  1.061±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  17
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl α-(diethoxyphosphinyl)propionate 在 五氯化磷 作用下， 生成 diethyl (1-chloro-1-oxopropan-2-yl)phosphonate
  参考文献：
  名称：

  Bodnarchuk,N.D. et al., Journal of general chemistry of the USSR, 1971, vol. 41, p. 1470 - 1473

  摘要：

  DOI：
• 作为产物：
  描述：

  在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 tert-butyl α-(diethoxyphosphinyl)propionate
  参考文献：
  名称：

  Synthesis of .alpha.-phosphono lactones and esters through a vinyl phosphate-phosphonate rearrangement

  摘要：

  DOI：

  10.1021/jo00281a012

文献信息

• Drug efflux pump inhibitor
  申请人：DAIICHI PHARMACEUTICAL CO., LTD

  公开号：US20030092720A1

  公开（公告）日：2003-05-15

  A medicament for preventive and/or therapeutic treatment of a microbial infection which comprises as an active ingredient a compound represented by the following general formula (I): 1 wherein, R 1 and R 2 represent hydrogen atom, a halogen atom, hydroxyl group or the like, W 1 represents —CH═CH—, —CH 2 O—, —CH 2 CH 2 — or the like; R 3 represents hydrogen atom, a halogen atom, hydroxyl group or an amino group; R 4 represents hydrogen atom, a group of —OZ 0-4 R 5 (Z 0-4 represents an alkylene group, a fluorine-substituted alkylene group or a single bond, and R 5 represents a cyclic alkyl group, an aryl group or the like); W 2 represents a single bond or —C(R 8 )═C(R 9 )— (R 8 and R 9 represent hydrogen atom, a halogen atom, a lower alkyl group or the like, Q represents an acidic group, but W 2 and Q may together form vinylidenethiazolidinedione or an equivalent heterocyclic ring; m and n represent an integer of 0 to 2, and q represents an integer of 0 to 3.

  一种用于预防和/或治疗微生物感染的药物，其活性成分表示为以下一般式(I)的化合物： 其中，R1和R2代表氢原子、卤素原子、羟基或类似物，W1代表—CH═CH—、—CH2O—、—CH2CH2—或类似物；R3代表氢原子、卤素原子、羟基或氨基；R4代表氢原子、—OZ0-4R5（Z0-4代表烷基链、氟取代的烷基链或单键，R5代表环烷基、芳基或类似物）；W2代表单键或—C(R8)═C(R9)—（R8和R9代表氢原子、卤素原子、较低烷基或类似物，Q代表酸性基团，但W2和Q可以共同形成乙烯基噻唑二酮或等效的杂环环；m和n代表0到2的整数，q代表0到3的整数。
• [EN] ATX MODULATING AGENTS<br/>[FR] AGENTS DE MODULATION D'ATX
  申请人：BIOGEN MA INC

  公开号：WO2015188051A1

  公开（公告）日：2015-12-10

  Compounds of formula (I) can modulate the activity of autotaxin (ATX).

  式(I)的化合物可以调节自体税肽酶（ATX）的活性。
• NOVEL ACYL GUANIDINE DERIVATIVES
  申请人：MIYANAGA Wataru

  公开号：US20110082109A1

  公开（公告）日：2011-04-07

  The present invention provides a pharmaceutical which possesses an excellent inhibitory effect on NHE3 (Na + /H + exchanger type 3) and effectively improves diseases or conditions of organs in which NHE3 is expressed.

  本发明提供了一种药物，具有优异的对NHE3（Na+/H+交换器类型3）的抑制作用，并有效改善NHE3表达的器官的疾病或病况。
• New Orally Active Serine Protease Inhibitors: Structural Requirements for Their Good Oral Activity
  作者：Kazuhiko Senokuchi、Hisao Nakai、Yoshisuke Nakayama、Yoshihiko Odagaki、Katsuhito Sakaki、Masashi Kato、Toru Maruyama、Toru Miyazaki、Hidenori Ito

  DOI：10.1021/jm00022a017

  日期：1995.10

  requirements for good oral activity of a series of para-substituted benzoyl esters of 4-hydroxybenzamidine serine protease inhibitors are described. The structure required for good oral activity was found to be general formula II whose corresponding ester has to be hydrolyzed in the intestine before absorption through the mucous membranes or in plasma after absorption. Biological evaluation of oral absorption

  描述了对4-羟基苯甲m丝氨酸蛋白酶抑制剂的一系列对位取代的苯甲酸酯的良好口服活性的合成和结构要求。发现良好的口服活性所需的结构为通式II，其相应的酯必须在通过粘膜吸收之前在肠中或在吸收之后在血浆中水解。利用血浆抗胰蛋白酶活性对口服吸收进行生物学评估可用于快速评估。通过在口服给药后测量其实际血浆浓度，确认化合物14和16b在血浆浓度-时间曲线（AUC）下显示出良好的面积。他们的血浆浓度对应于他们的血浆抗胰蛋白酶活性。讨论了结构-口活动关系。
• Amidinophenol derivatives
  申请人：Ono Pharmaceutical Co., Ltd.

  公开号：US05432178A1

  公开（公告）日：1995-07-11

  Amidinophenol derivatives of the formula (I): ##STR1## wherein R.sup.1 and R.sup.2 are (i) H, (ii) C1-4 alkyl, (iii) C1-4 alkoxy, (iv) C2-5 acyl, (v) halogen, (vi) NO.sub.2, (vii) benzoyl, (viii) COOR.sup.4 (in which R.sup.4 is C1-3 alkyl); A is bond, C1-4 alkylene, --C(R.sup.5).dbd.C(R.sup.6)-- (in which R.sup.5 and R.sup.6 are H or C1-4 alkyl; R.sup.3 is (i) CON(R.sup.7)(R.sup.8), (ii) CON(R.sup.9)--CH(R.sup.7)(R.sup.8) or (iii) ##STR2## in which ##STR3## is 4-7 membered, mono-cyclic hetero ring containing 1 or 2 N atom; R.sup.10 is H, C7-10 phenylalkyl or COOR.sup.13 (in which R.sup.13 is H, C1-4 alkyl or C7-10 phenylalkyl)); with the proviso that (i) both R.sup.7 and R.sup.8 do not represent hydrogen at the same time, and (ii) when at least one group in R.sup.7, R.sup.8 and R.sup.9 represents the group containing t-butyl ester, the other groups do not represent tile group containing carboxy; or an acid-addition salt thereof, have inhibitory activities on PLA.sub.2 and on various proteases such as trypsin, plasmin, thrombin, kallikrein, especially trypsin, and are useful for the prevention and/or the treatment of various inflammatory diseases, allergic diseases, disseminated intravascular coagulation, pancreatitis, severity in pancreatitis and multiple organ failure.

  公式（I）的氨基酚衍生物：其中R.sup.1和R.sup.2为(i) H，(ii) C1-4烷基，(iii) C1-4烷氧基，(iv) C2-5酰基，(v) 卤素，(vi) NO.sub.2，(vii) 苯甲酰基，(viii) COOR.sup.4（其中R.sup.4为C1-3烷基）；A为键合，C1-4烷基，--C(R.sup.5).dbd.C(R.sup.6)--（其中R.sup.5和R.sup.6为H或C1-4烷基）；R.sup.3为(i) CON(R.sup.7)(R.sup.8)，(ii) CON(R.sup.9)--CH(R.sup.7)(R.sup.8)或(iii)其中##STR3##为含有1个或2个N原子的4-7成员，单环杂环；R.sup.10为H，C7-10苯基烷基或COOR.sup.13（其中R.sup.13为H，C1-4烷基或C7-10苯基烷基））；但前提是(i) R.sup.7和R.sup.8不同时表示氢，(ii) 当R.sup.7、R.sup.8和R.sup.9中至少一个基团表示含叔丁基酯的基团时，其他基团不表示含羧基的基团；或其酸盐加合物，在PLA.sub.2和各种蛋白酶（如胰蛋白酶、纤溶酶、凝血酶、激肽酶等）上具有抑制活性，特别是对胰蛋白酶，对预防和/或治疗各种炎症性疾病、过敏性疾病、弥散性血管内凝血、胰腺炎、胰腺炎严重程度和多器官功能衰竭具有用处。