(S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl benzoate hydrochloride

• ChemBase ID: 202314
• Molecular Formular: C26H27ClN2O2
• Molecular Mass: 434.95778
• Monoisotopic Mass: 434.17610579
• SMILES: N12C([C@@H](OC(=O)c3ccccc3)c3c4c(ncc3)cccc4)CC(C(C1)C=C)CC2.Cl
• Canonical SMILES: C=CC1CN2CCC1CC2[C@H](c1ccnc2c1cccc2)OC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C26H26N2O2.ClH/c1-2-18-17-28-15-13-20(18)16-24(28)25(30-26(29)19-8-4-3-5-9-19)22-12-14-27-23-11-7-6-10-21(22)23;/h2-12,14,18,20,24-25H,1,13,15-17H2;1H/t18?,20?,24?,25-;/m0./s1
• InChIKey: WWWCSWWDFXLGMV-VSROASKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl benzoate hydrochloride
• IUPAC Traditional name: (S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl benzoate hydrochloride

Database IDs

• PubChem SID: 164258224
• PubChem CID: 52993914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3211634
• LogD (pH = 7.4): 4.089456
• Log P: 5.1664352
• Molar Refractivity: 118.0524 cm^3
• Polarizability: 47.421383 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds