4-[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](methoxy)methyl]-6-methoxyquinoline hydrochloride

• ChemBase ID: 120023
• Molecular Formular: C21H27ClN2O2
• Molecular Mass: 374.90428
• Monoisotopic Mass: 374.17610579
• SMILES: N12[C@@H]([C@H](c3c4c(ncc3)ccc(c4)OC)OC)C[C@H]([C@@H](C1)C=C)CC2.Cl
• Canonical SMILES: CO[C@@H](c1ccnc2c1cc(OC)cc2)[C@H]1C[C@H]2CCN1C[C@H]2C=C.Cl
• InChI: InChI=1S/C21H26N2O2.ClH/c1-4-14-13-23-10-8-15(14)11-20(23)21(25-3)17-7-9-22-19-6-5-16(24-2)12-18(17)19;/h4-7,9,12,14-15,20-21H,1,8,10-11,13H2,2-3H3;1H/t14-,15?,20-,21+;/m1./s1
• InChIKey: HGXJMPOZASSVJH-SXFKKZJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](methoxy)methyl]-6-methoxyquinoline hydrochloride
• IUPAC Traditional name: 4-[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](methoxy)methyl]-6-methoxyquinoline hydrochloride
• Synonyms: (2R,4R,5S)-2-((S)-methoxy(6-methoxyquinolin-4-yl)methyl)-5-vinylquinuclidine hydrochloride

Database IDs

• PubChem SID: 162214376
• PubChem CID: 51051814

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6110504
• LogD (pH = 7.4): 2.4137878
• Log P: 3.1565905
• Molar Refractivity: 99.4448 cm^3
• Polarizability: 40.272095 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds