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

• ChemBase ID: 177829
• Molecular Formular: C23H27ClN2O2
• Molecular Mass: 398.92568
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164233739
• PubChem CID: 45040412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.82296765
• LogD (pH = 7.4): 2.4671667
• Log P: 3.9606059
• Molar Refractivity: 106.0582 cm^3
• Polarizability: 41.44316 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S676705

A glucuronide metabolite of Solifenacin (S676700) .