tert-butyl 2-(3-(4-(5-(7,7-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazol-3-yl)-2,6-dimethylphenyl)propanamido)acetate | 1235323-26-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl 2-(3-(4-(5-(7,7-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazol-3-yl)-2,6-dimethylphenyl)propanamido)acetate
• 英文别名: tert-butyl 2-[3-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propanoylamino]acetate
• CAS: 1235323-26-8
• 化学式: C₃₀H₃₈N₄O₄
• 分子量: 518.656
• InChiKey: PNRINQPKLAVVCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  38
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-(4-(5-(7,7-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazol-3-yl)-2,6-dimethylphenyl)propanoic acid 、 甘氨酸叔丁酯盐酸盐 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl 2-(3-(4-(5-(7,7-dimethyl-5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazol-3-yl)-2,6-dimethylphenyl)propanamido)acetate
  参考文献：
  名称：

  Oxadiazole derivatives as S1P1 receptor agonists

  摘要：

  新化合物具有化学结构的公式(I)或其药学上可接受的盐或N-氧化物，其中 A选自由-N-，-O-和-S-组; B和C独立地选自- N-和-O-组，但至少两个A，B和C是氮原子; G1选自氮原子和-CRC-基团组，其中RC代表氢原子，卤素原子，C1-4烷基基团或C1-4烷氧基团; R1选自氢原子，C1-4烷基基团，C1-4烷氧基团，C3-4环烷基基团和-NRdRe基团，其中Rd和Re独立地选自氢原子和C1-4烷基基团; R2和R3独立地选自氢原子和C1-4烷基基团; R4，R5和R7独立地选自氢原子，卤素原子，C1-4烷基基团，C1-4烷氧基团和C1-4卤代烷基基团; R6代表C1-4烷基基团或C1-4羟基烷基基团; 或R6选自-S(O)2-NRaRb基团，-(CRfRg)n-(CRhRi)x-(CRjRk)y-NRaRb基团， -(CH2)n-NRaRb基团，-O-(CH2)n-NRaRb基团，-(CH2)n-COOH基团，-(CH2)n-NRa-CO-Rb'基团，-(CH2)n-NRa-(CH2)p-(NH)q-SO-CH3基团和-(CH2)n-CO-NRaRb基团，其中 n，p，x和y分别独立地为0到3的整数， q为0或1， Rf，Rg，Rh，Ri，Rj和Rk独立地代表氢原子或卤素原子， Rb'选自甲磺酰基团，C1-4烷基基团，C1-4羟基烷基基团，C1-4羧基烷基基团和C1-4卤代烷基基团组; Ra和Rb独立地选自氢原子，甲磺酰基团，C1-4烷基基团，C1-4羟基烷基基团，C1-4羧基烷基基团和C1-4卤代烷基基团，或 Ra和Rb与它们连接的氮原子一起形成一个含有4到6个成员的饱和杂环基团，其中作为杂原子，含有一个或两个氮原子，并且被羧基或C1-4羧基烷基基团取代; 或 Rc与R6一起形成一个C5-8碳环戊环，可选择地被-NHR'取代，其中R'代表氢原子或C1-4羧基烷基基团。

  公开号：

  EP2210890A1

文献信息

• OXADIAZOLE DERIVATIVES AS S1P1 RECEPTOR ANTAGONISTS
  申请人：Aguilar Izquierdo Nuria

  公开号：US20110274657A1

  公开（公告）日：2011-11-10

  The present disclosure relates to oxadiazole derivatives of formula (I) as well as pharmaceutical compositions comprising them, and their use in therapy as agonists of the S1P1 receptor.

  本公开涉及公式（I）的噁唑啉衍生物，以及包含它们的药物组合物，以及它们作为S1P1受体激动剂在治疗中的使用。
• Oxadiazole derivatives as S1P1 receptor agonists
  申请人：Almirall, S.A.

  公开号：EP2210890A1

  公开（公告）日：2010-07-28

  New compounds having the chemical structure of formula (I) or pharmaceutically acceptable salts or N-oxides thereof wherein A is selected from the group consisting of -N-, -O- and -S-; B and C independently are selected from the group consisting of -N- and -O-, with the proviso that at least two of A, B and C are nitrogen atoms; G1 is selected from the group consisting of nitrogen atoms and -CRC- groups, wherein RC represents a hydrogen atom, a halogen atom, a C1-4 alkyl group or a C1-4 alkoxy group; R1 is selected from the group consisting of hydrogen atoms, C1-4 alkyl groups, C1-4 alkoxy groups, C3-4 cycloalkyl groups, and -NRdRe groups wherein Rd and Re are independently selected from hydrogen atoms and C1-4 alkyl groups; R2 and R3 are independently selected from the group consisting of hydrogen atoms and C1-4 alkyl groups; R4, R5 and R7 are independently selected from the group consisting of hydrogen atoms, halogen atoms, C1-4 alkyl groups, C1-4 alkoxy groups and C1-4 haloalkyl groups; R6 represents a C1-4 alkyl group or a C1-4 hydroxyalkyl group; or R6 is selected from the group consisting of -S(O)2-NRaRb groups, -(CRfRg)n-(CRhRi)x-(CRjRk)y-NRaRb groups, -(CH2)n-NRaRb groups, -O-(CH2)n-NRaRb groups, -(CH2)n-COOH groups, -(CH2)n-NRa-CO-Rb' groups, -(CH2)n-NRa-(CH2)p-(NH)q-SO-CH3 groups and -(CH2)n-CO-NRaRb groups, wherein n, p, x and y are each independently integers from 0 to 3, q is 0 or 1, Rf, Rg, Rh, Ri, Rj and Rk independently represent hydrogen atoms or halogen atoms, Rb' is selected from the group consisting of methylsulphonyl groups, C1-4 alkyl groups, C1-4 hydroxyalkyl groups, C1-4 carboxyalkyl groups, and C1-4 haloalkyl groups; Ra and Rb are independently selected from the group consisting of hydrogen atoms, methylsulphonyl groups, C1-4 alkyl groups, C1-4 hydroxyalkyl groups, C1-4 carboxyalkyl groups, and C1-4 haloalkyl groups, or Ra and Rb together with the nitrogen atom to which they are attached form a 4 to 6 membered, saturated heterocyclic group, which contains, as heteroatoms, one or two nitrogen atoms and which is substituted by a carboxyl group or a C1-4 carboxyalkyl group; or Rc together with R6 form a C5-8 carbocyclic ring optionally substituted by - NHR' wherein R' represents a hydrogen atom or a 61-4 carboxyalkyl group.

  新化合物具有化学结构的公式(I)或其药学上可接受的盐或N-氧化物，其中 A选自由-N-，-O-和-S-组; B和C独立地选自- N-和-O-组，但至少两个A，B和C是氮原子; G1选自氮原子和-CRC-基团组，其中RC代表氢原子，卤素原子，C1-4烷基基团或C1-4烷氧基团; R1选自氢原子，C1-4烷基基团，C1-4烷氧基团，C3-4环烷基基团和-NRdRe基团，其中Rd和Re独立地选自氢原子和C1-4烷基基团; R2和R3独立地选自氢原子和C1-4烷基基团; R4，R5和R7独立地选自氢原子，卤素原子，C1-4烷基基团，C1-4烷氧基团和C1-4卤代烷基基团; R6代表C1-4烷基基团或C1-4羟基烷基基团; 或R6选自-S(O)2-NRaRb基团，-(CRfRg)n-(CRhRi)x-(CRjRk)y-NRaRb基团， -(CH2)n-NRaRb基团，-O-(CH2)n-NRaRb基团，-(CH2)n-COOH基团，-(CH2)n-NRa-CO-Rb'基团，-(CH2)n-NRa-(CH2)p-(NH)q-SO-CH3基团和-(CH2)n-CO-NRaRb基团，其中 n，p，x和y分别独立地为0到3的整数， q为0或1， Rf，Rg，Rh，Ri，Rj和Rk独立地代表氢原子或卤素原子， Rb'选自甲磺酰基团，C1-4烷基基团，C1-4羟基烷基基团，C1-4羧基烷基基团和C1-4卤代烷基基团组; Ra和Rb独立地选自氢原子，甲磺酰基团，C1-4烷基基团，C1-4羟基烷基基团，C1-4羧基烷基基团和C1-4卤代烷基基团，或 Ra和Rb与它们连接的氮原子一起形成一个含有4到6个成员的饱和杂环基团，其中作为杂原子，含有一个或两个氮原子，并且被羧基或C1-4羧基烷基基团取代; 或 Rc与R6一起形成一个C5-8碳环戊环，可选择地被-NHR'取代，其中R'代表氢原子或C1-4羧基烷基基团。