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

• ChemBase ID: 215645
• Molecular Formular: C27H29ClN2O3
• Molecular Mass: 464.98376
• Monoisotopic Mass: 464.18667048
• SMILES: N12C([C@@H](OC(=O)c3ccc(cc3)OC)c3c4c(ncc3)cccc4)CC(C(C1)C=C)CC2.Cl
• Canonical SMILES: C=CC1CN2CCC1CC2[C@H](c1ccnc2c1cccc2)OC(=O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C27H28N2O3.ClH/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19;/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3;1H/t18?,20?,25?,26-;/m0./s1
• InChIKey: DHDYJLKRNIUWDT-PKTGOVFASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271555
• PubChem CID: 45488423

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.168043
• LogD (pH = 7.4): 3.9370813
• Log P: 5.008764
• Molar Refractivity: 124.5156 cm^3
• Polarizability: 49.907104 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds