(3R)-1-azabicyclo[2.2.2]octan-3-yl 1-(2H5)phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate hydrochloride

• ChemBase编号: 177829
• 分子式: C23H27ClN2O2
• 平均质量: 398.92568
• 单一同位素质量: 398.17610579
• SMILES: Cl.c12c(CCN(C1c1ccccc1)C(=O)O[C@H]1CN3CCC1CC3)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1)cccc2)O[C@H]1CN2CCC1CC2.Cl
• InChI: InChI=1S/C23H26N2O2.ClH/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;/h1-9,18,21-22H,10-16H2;1H/t21-,22?;/m0./s1
• InChIKey: YAUBKMSXTZQZEB-GYFCLUQUSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-azabicyclo[2.2.2]octan-3-yl 1-(^2H₅)phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate hydrochloride
• IUPAC传统名: (3R)-1-azabicyclo[2.2.2]octan-3-yl 1-(^2H₅)phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate hydrochloride
• 别名: Solifenacin N-β-D-GlucuronideDISCONTINUED

登记号

• PubChem SID: 164233739
• PubChem CID: 45040412

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.82296765
• LogD (pH = 7.4): 2.4671667
• Log P: 3.9606059
• 摩尔折射率: 106.0582 cm^3
• 极化性: 41.44316 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S676705

A glucuronide metabolite of Solifenacin (S676700) .