3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propionic acid ethyl ester | 131331-88-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propionic acid ethyl ester
• 英文别名: ethyl 3-oxo-3-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-propionate；ethyl 3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoate
• CAS: 131331-88-9
• 化学式: C₁₉H₂₆O₃
• 分子量: 302.414
• InChiKey: SJDDFFDGGQNKLZ-UHFFFAOYSA-N

物化性质

• 沸点：
  150-152 °C(Press: 0.3 Torr)
• 密度：
  1.016±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propionic acid ethyl ester 在 盐酸羟胺 、 溶剂黄146 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 、 三氯氧磷 作用下， 反应 49.67h， 生成 C₂₆H₃₇N₃O₃
  参考文献：
  名称：

  INHIBITORS OF SPHINGOSINE KINASE

  摘要：

  本发明涉及化合物的结构式(I)，其中R1、R2、R3、R4、R5、R6、R7、R8、R9、R10、R11、R12、R13、R14、R15、R16、R17、M1、M2、M3、Y1、Y2、V、W、n、m和o具有此处所述的含义，以及其生理上可接受的盐、衍生物、前药、溶剂化合物、互变异构体和立体异构体，包括所有比例的混合物，用于治疗受Sph激酶1抑制影响的疾病。

  公开号：

  US20120252815A1
• 作为产物：
  描述：

  1-(5,5,8,8-四甲基-5,6,7,8-四氢萘-2-基)乙烷-1-酮 、 碳酸二乙酯 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propionic acid ethyl ester
  参考文献：
  名称：

  INHIBITORS OF SPHINGOSINE KINASE

  摘要：

  本发明涉及化合物的结构式(I)，其中R1、R2、R3、R4、R5、R6、R7、R8、R9、R10、R11、R12、R13、R14、R15、R16、R17、M1、M2、M3、Y1、Y2、V、W、n、m和o具有此处所述的含义，以及其生理上可接受的盐、衍生物、前药、溶剂化合物、互变异构体和立体异构体，包括所有比例的混合物，用于治疗受Sph激酶1抑制影响的疾病。

  公开号：

  US20120252815A1

文献信息

• Diaryl-substituted heterocyclic compounds, their preparation and drugs
  申请人：BASF Aktiengesellschaft

  公开号：US05196532A1

  公开（公告）日：1993-03-23

  Compounds of formula I ##STR1## where R.sup.1 and R.sup.2 are each hydrogen or methyl, A is an ethylene or methylene radical which is unsubstituted or substituted by methyl, hydroxyl or oxo, L is a saturated or unsaturated five-membered or six-membered heterocyclic structure which is unsubstituted or substituted by hydroxyl, mercapto, C.sub.1 -C.sub.6 -alkyl, or C.sub.1 -C.sub.4 -alkanoyl and has from 1 to 3 heteroatoms from the group consisting of N, O and S, the second and third heteroatoms being a nitrogen atom, R.sup.3 is hydrogen, a hydroxy or C.sub.1 -C.sub.6 -alkoxy group, R.sup.4 is hydrogen, C.sub.1 -C.sub.4 -alkyl, halogen or methoxy, R.sup.5 is hydrogen or methoxy or tert-butyl, R.sup.6 is hydrogen methyl, nitrile or a C.sub.2 -C.sub.10 -ketal group or the radical --CHR.sup.7 OR.sup.8 --CHR.sup.7 --NR.sup.9 R.sup.10, --COR.sup.11, --SR.sup.12, ##STR2## in which R.sup.7 is hydrogen or C.sub.1 -C.sub.4 -alkyl, R.sup.8 is hydrogen, C.sub.1 -C.sub.4 -alkyl or C.sub.1 -C.sub.20 -alkanoyl or is benzoyl which is unsubstituted or substituted by methoxy, nitro, methyl or chlorine, R.sup.9 and R.sup.10 are each hydrogen, C.sub.1 -C.sub.4 -alkyl or C.sub.1 -C.sub.6 -alkanoyl or are each benzoyl which is unsubstituted or substituted as for R.sup.8, or R.sup.9 and R.sup.10, together with the nitrogen atom to which they are bonded, form a saturated, 5-membered or 6-membered heterocyclic radical which may contain oxygen as the second heteroatom, R.sup.11 is hydrogen, C.sub.1 -C.sub.4 -alkyl, --OR.sup.13 or --NR.sup.14 R.sup.15, where R.sup.13 is hydrogen, unsubstituted or hydroxyl-substituted C.sub.1 -C.sub.8 -alkyl, aryl or aralkyl which is unsubstituted or substituted by chlorine, bromine, methyl, methoxy or nitro, substitution in the case of the aralkyl group being in the aryl moiety, and where R.sup.14 and R.sup.15 are each hydrogen, unsubstituted or hydroxyl-substituted C.sub.1 -C.sub.6 -alkyl or an aralkyl or aryl group which is unsubstituted or substituted as for R.sup.13, or R.sup.14 and R.sup.15, together with the nitrogen atom to which they are bonded, form a heterocyclic radical as defined above for R.sup.9 and R.sup.10, and R.sup.12 is C.sub.1 14 C.sub.4 -alkyl, and compounds of formula Ia ##STR3## where R.sup.3, R.sup.4, R.sup.6 and L have the abovementined meanings and R.sup.17 is hydrogen or hydroxyl, and their physiologically tolerated salts, processes for their preparation and drugs and cosmetics prepared therefrom.

  化合物的化学式为I ##STR1## 其中R.sup.1和R.sup.2分别为氢或甲基，A为未取代或取代甲基，羟基或氧代基的乙烯基或亚甲基基团，L为未取代或取代羟基、巯基、C.sub.1-C.sub.6-烷基或C.sub.1-C.sub.4-烷酰基的饱和或不饱和的五元或六元杂环结构，其中有1至3个来自N、O和S的杂原子，第二和第三个杂原子是氮原子，R.sup.3为氢、羟基或C.sub.1-C.sub.6-烷氧基，R.sup.4为氢、C.sub.1-C.sub.4-烷基、卤素或甲氧基，R.sup.5为氢、甲氧基或叔丁基，R.sup.6为氢、甲基、腈基或C.sub.2-C.sub.10-醚基或基团--CHR.sup.7OR.sup.8--CHR.sup.7--NR.sup.9R.sup.10、--COR.sup.11、--SR.sup.12、##STR2## 其中R.sup.7为氢或C.sub.1-C.sub.4-烷基，R.sup.8为氢、C.sub.1-C.sub.4-烷基或C.sub.1-C.sub.20-烷酰基或未取代或取代甲氧基、硝基、甲基或氯代的苯甲酰基，R.sup.9和R.sup.10分别为氢、C.sub.1-C.sub.4-烷基或C.sub.1-C.sub.6-烷酰基或未取代或取代R.sup.8的苯甲酰基，或者R.sup.9和R.sup.10与它们连接的氮原子一起形成饱和的五元或六元杂环基团，其中第二个杂原子可以是氧原子，R.sup.11为氢、C.sub.1-C.sub.4-烷基、--OR.sup.13或--NR.sup.14R.sup.15，其中R.sup.13为氢、未取代或羟基取代的C.sub.1-C.sub.8-烷基、芳基或芳基烷基，其在芳基部分中取代基可以是氯、溴、甲基、甲氧基或硝基，对于芳基烷基基团的取代是在芳基部分，R.sup.14和R.sup.15分别为氢、未取代或羟基取代的C.sub.1-C.sub.6-烷基或未取代或取代R.sup.13的芳基烷基或芳基基团，或者R.sup.14和R.sup.15与它们连接的氮原子一起形成与R.sup.9和R.sup.10定义相同的杂环基团，R.sup.12为C.sub.1-C.sub.4-烷基，化合物的化学式为Ia ##STR3## 其中R.sup.3、R.sup.4、R.sup.6和L具有上述含义，R.sup.17为氢或羟基，以及其生理耐受盐、制备过程和制备的药物和化妆品。
• Diaryl-substituted pyrazole compounds and drugs and cosmetics obtained
  申请人：BASF Aktiengesellschaft

  公开号：US05206242A1

  公开（公告）日：1993-04-27

  Compounds of formula I ##STR1## where R.sup.1 and R.sup.2 are each hydrogen or methyl, A is en ethylene or methylene radical which is unsubstituted or substituted by methyl, hydroxyl or oxo, L is a saturated or unsaturated five-membered or six-membered heterocyclic structure which is unsubstituted or substituted by hydroxyl, mercapto, C.sub.1 -C.sub.6 -alkyl, or C.sub.1 -C.sub.4 -alkanoyl and has from 1 to 3 heteroatoms from the group consisting of N, O and S, the second and third heteroatoms being a nitrogen atom, R.sup.3 is hydrogen, a hydroxy or C.sub.1 -C.sub.6 -alkoxy group, R.sup.4 is hydrogen, C.sub.1 -C.sub.4 -alkyl, halogen or methoxy, R.sup.5 is hydrogen or methoxy or tert-butyl, R.sup.6 is hydrogen, methyl, nitrile or a C.sub.2 -C.sub.10 -ketal group or the radical --CHR.sup.7 OR.sup.8 --CHR.sup.7 --NR.sup.9 R.sup.10, --COR.sup.11, --SR.sup.12, ##STR2## in which R.sup.7 is hydrogen or C.sub.1 -C.sub.4 -alkyl, R.sup.8 is hydrogen, C.sub.1 -C.sub.4 -alkyl or C.sub.1 -C.sub.20 -alkanoyl or is benzoyl which is unsubstituted or substituted by methoxy, nitro, methyl or chlorine, R.sup.9 and R.sup.10 are each hydrogen, C.sub.1 -C.sub.4 -alkyl or C.sub.1 -C.sub.6 -alkanoyl or are each benzoyl which is unsubstituted or substituted as for R.sup.8, or R.sup.9 and R.sup.10, together with the nitrogen atom to which they are bonded, form a saturated, 5-membered or 6-membered heterocyclic radical which may contain oxygen as the second heteroatom, R.sup.11 is hydrogen, C.sub.1 -C.sub.4 -alkyl, --OR.sup.13 or --NR.sup.14 R.sup.15, where R.sup.13 is hydrogen, unsubstituted or hydroxyl-substituted C.sub.1 -C.sub.6 -alkyl, aryl or aralkyl which is unsubstituted or substituted by chlorine, bromine, methyl, methoxy or nitro, substitution in the case of the aralkyl group being in the aryl moiety, and where R.sup.14 and R.sup.15 are each hydrogen, unsubstituted or hydroxyl-substituted C.sub.1 -C.sub.6 -alkyl or an aralkyl or aryl group which is unsubstituted or substituted as for R.sup.13, or R.sup.14 and R.sup.15, together with the nitrogen atom to which they are bonded, form a heterocyclic radical as defined above for R.sup.9 and R.sup.10, and R.sup.12 is C.sub.1 -C.sub.4 -alkyl, and compounds of formula Ia ##STR3## where R.sup.3, R.sup.4, R.sup.6 and L have the abovementioned meanings and R.sup.17 is hydrogen or hydroxyl, and their physiologically tolerated salts, processes for their preparation and drugs and cosmetics prepared therefrom.

  式I的化合物 ##STR1## 其中R.sup.1和R.sup.2分别为氢或甲基，A是未取代或取代为甲基，羟基或氧代的乙烯或亚甲基基团，L是未取代或取代为羟基，巯基，C.sub.1-C.sub.6-烷基或C.sub.1-C.sub.4-酰基的饱和或不饱和的五元或六元杂环结构，并且其中有1至3个来自N，O和S的杂原子，第二和第三个杂原子为氮原子，R.sup.3为氢，羟基或C.sub.1-C.sub.6-烷氧基，R.sup.4为氢，C.sub.1-C.sub.4-烷基，卤素或甲氧基，R.sup.5为氢，甲氧基或叔丁基，R.sup.6为氢，甲基，腈或C.sub.2-C.sub.10-酮基团或基团--CHR.sup.7 OR.sup.8 --CHR.sup.7 --NR.sup.9 R.sup.10，--COR.sup.11，--SR.sup.12，##STR2## 其中R.sup.7为氢或C.sub.1-C.sub.4-烷基，R.sup.8为氢，C.sub.1-C.sub.4-烷基或C.sub.1-C.sub.20-酰基或为未取代或取代为甲氧基，硝基，甲基或氯的苯甲酰基，R.sup.9和R.sup.10分别为氢，C.sub.1-C.sub.4-烷基或C.sub.1-C.sub.6-酰基或为未取代或取代为R.sup.8的苯甲酰基，或R.sup.9和R.sup.10与它们连接的氮原子一起形成饱和的五元或六元杂环基团，该基团可以以氧为第二个杂原子，R.sup.11为氢，C.sub.1-C.sub.4-烷基，--OR.sup.13或--NR.sup.14 R.sup.15，其中R.sup.13为氢，未取代或羟基取代的C.sub.1-C.sub.6-烷基，芳基或芳基烷基，其在芳基部分有未取代或取代为氯，溴，甲基，甲氧基或硝基的取代基，在芳基烷基的情况下，取代在芳基部分，R.sup.14和R.sup.15分别为氢，未取代或羟基取代的C.sub.1-C.sub.6-烷基或未取代或取代为R.sup.13的芳基烷基或芳基基团，或R.sup.14和R.sup.15与它们连接的氮原子一起形成上述定义的R.sup.9和R.sup.10的杂环基团，R.sup.12为C.sub.1-C.sub.4-烷基，以及式Ia的化合物 ##STR3## 其中R.sup.3，R.sup.4，R.sup.6和L具有上述含义，R.sup.17为氢或羟基，以及它们的生理上可耐受的盐，它们的制备过程以及制备的药物和化妆品。
• Diaryl-substituted heterocyclic compounds, drugs and cosmetics obtained
  申请人：BASF Aktiengesellschaft

  公开号：US05475017A1

  公开（公告）日：1995-12-12

  Compounds of formula I ##STR1## and compounds of formula Ia ##STR2## and their physiologically tolerated salts, processes for their preparation and drugs and cosmetics prepared therefrom.

  式I的化合物##STR1##以及式Ia的化合物##STR2##及其生理上可耐受的盐，其制备过程以及由此制备的药物和化妆品。
• Diaryl-substituted heterocyclic compounds, their preparation and drigs
  申请人：BASF Aktiengesellschaft

  公开号：US05338749A1

  公开（公告）日：1994-08-16

  Compounds of formula I ##STR1## and compounds of formula Ia ##STR2## where the substituents are as defined in the specification.

  化合物I的化学式为##STR1##，化合物Ia的化学式为##STR2##，其中取代基的定义详见说明书。
• WUEST, HANS-HEINER;JANSSEN, BERND
  作者：WUEST, HANS-HEINER、JANSSEN, BERND

  DOI：——

  日期：——