(1RS)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid (3R)-quinuclidin-3-yl ester

HCID 44404147

基本情報

標準SMILES: O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1
InChIKey: FBOUYBDGKBSUES-HMTLIYDFSA-N
分子式: C23H26N2O2
平均分子量: 362.5 g/mol

名称と識別子

優先名称: (1RS)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid (3R)-quinuclidin-3-yl ester
IUPAC: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

名称と別名

CHEMBL4398672(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,(3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-(1RS)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid (3R)-quinuclidin-3-yl ester(3R)-1-azabicyclo[2.2.2]octan-3-yl 1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate869883-94-3SCHEMBL1478523SCHEMBL1566459FBOUYBDGKBSUES-HMTLIYDFSA-NBDBM50175570EBC-12343EN300-27070304[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

名称をさらに表示

[(3R)-quinuclidin-3-yl] 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate(S)-1-Phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester1-Phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester

データベース識別子

PubChem CID: 44404147
ChEMBL: CHEMBL439867

物性

構造計算による物性

XLogP: 4
極性表面積: 32.8 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 27
形式電荷: 0
複雑度: 524