1636881-61-2 (Mavoglurant (racemate),Mavoglurant racemate)

CAS号:
1636881-61-2
中文名称:
Mavoglurant (racemate)
英文名称:
Mavoglurant racemate
分子式:
C19H23NO3
分子量:
313.390825510025
简介:
Mavoglurant racemate (AFQ-056 racemate) 是 Mavoglurant 的外消旋体。Mavoglurant 是一种新颖的,非竞争性的 mGlu5 受体拮抗剂。

Mavoglurant (racemate)(1636881-61-2)名称与标识符

名称

英文别名:
Mavoglurant (racemate);AFQ056 racemate;AFQ-056 racemate;Mavoglurant;AFQ056;Mavoglurant racemate;GT0I9SV4F6;Mavoglurant [USAN:INN];AFQ 056;Mavoglurant, AFQ056;4oo9;GTPL7586;ZFPZEYHRWGMJCV-ZHALLVOQSA-N;BCP20624;BDBM50443085;DB13004;1H-Indole-1-carboxylic acid, octahydro-4-hydroxy-4-(2-(3-methylphenyl)ethynyl)-, methyl ester, (3aR,4S,7aR)-;(3ar,4s,7ar)-octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1h-indole-1-carboxylic a;AS-79009;(-)-(3aR,4S,7aR)-4-hydroxy-4-m-tolylethynyl-octahydro-indole-1-carboxylic acid methyl ester;HY-15257;UNII-GT0I9SV4F6;SCHEMBL989279;methyl (3aR,4S,7aR)-4-hydroxy-4-(2-(3-methylphenyl)ethynyl)-octahydro-1H-indole-1-carboxylate;CHEMBL3087515;Mavoglurant (AFQ 056)?;Mavoglurant [INN];MAVOGLURANT [WHO-DD];CS-5245;F85319;BRD-K07790550-001-01-6;GLXC-15608;1H-INDOLE-1-CARBOXYLIC ACID, OCTAHYDRO-4-HYDROXY-4-((3-METHYLPHENYL)ETHYNYL)-, METHYL ESTER, (3AR,4S,7AR)-;Methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate;DB-102250;Methyl (3ar,4s,7ar)-4-Hydroxy-4-[(3-Methylphenyl)ethynyl]octahydro-1h-Indole-1-Carboxylate;EX-A1564;F85489;543906-09-8;methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-octahydro-1H-indole-1-carboxylate;(3aR,4S,7aR)-Octahydro-4-hydroxy-4-[(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic Acid Methyl Ester; AFQ 056;(3ar,4s,7ar)-octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1h-indole-1-carboxylic acid methyl ester;mavoglurantum;AKOS027326541;2U8;DTXSID30202777;Q6589598;MAVOGLURANT [USAN];NS00069300;methyl (3aR,4S,7aR)-4-hydroxy-4-(m-tolylethynyl)octahydro-1H-indole-1-carboxylate;AFQ-056;METHYL (3AR,4S,7AR)-4-HYDROXY-4-(2-(3-METHYLPHENYL)ETHYNYL)OCTAHYDRO-1H-INDOLE-1-CARBOXYLATE;1636881-61-2;methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate;DTXCID60125268;(3aR,4S,7aR)-Methyl 4-hydroxy-4-(m-tolylethynyl)octahydro-1H-indole-1-carboxylate;methyl (3aR,4S,7aR)-4-hydroxy-4-(2-(3-methylphenyl)ethynyl)-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate;

标识符

InChIKey:
ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Inchi:
1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
SMILES:
O[C@@]1(C#CC2C=CC=C(C)C=2)CCC[C@@H]2[C@H]1CCN2C(=O)OC

Mavoglurant (racemate)(1636881-61-2)物化性质

计算特性

  • 精确分子量 : 313.16779360g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 3
  • 同位素质量 : 313.16779360g/mol
  • 重原子数量 : 23
  • 复杂度 : 519
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.9
  • 拓扑分子极性表面积 : 49.8

Mavoglurant (racemate)(1636881-61-2)安全信息

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MedChemExpress(MCE 中国) 13611715263
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