(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate; butanedioic acid

• ChemBase ID: 312787
• Molecular Formular: C27H32N2O6
• Molecular Mass: 480.55278
• Monoisotopic Mass: 480.22603675
• SMILES: [C@H]1(N(CCc2ccccc12)C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.C(=O)(CCC(=O)O)O
• Canonical SMILES: O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1CN2CCC1CC2.OC(=O)CCC(=O)O
• InChI: InChI=1S/C23H26N2O2.C4H6O4/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;5-3(6)1-2-4(7)8/h1-9,18,21-22H,10-16H2;1-2H2,(H,5,6)(H,7,8)/t21-,22-;/m0./s1
• InChIKey: RXZMMZZRUPYENV-VROPFNGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate; butanedioic acid
• IUPAC Traditional name: solifenacin; succinic acid
• Synonyms: Solifenacin succinate

Database IDs

• CAS Number: 242478-38-2

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: 41.42036 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: AChR

Product Information

• Salt Data: Succinate