3-(diethylamino)propyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 130411
• Molecular Formular: C21H31NO2
• Molecular Mass: 329.47634
• Monoisotopic Mass: 329.23547924
• SMILES: O=C(OCCCN(CC)CC)C1(c2ccccc2)CC2CCC1C2
• Canonical SMILES: CCN(CCCOC(=O)C1(CC2CC1CC2)c1ccccc1)CC
• InChI: InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3
• InChIKey: BDNMABJZSXTKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)propyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: bornaprine
• Synonyms: Bornaprine

Database IDs

• CAS Number: 20448-86-6
• PubChem SID: 162224690
• PubChem CID: 30160
• ATC CODE: N04AA11
• Chemspider ID: 28011
• Unique Ingredient Identifier: 9M363FGA7J
• Wikipedia Title: Bornaprine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7235238
• LogD (pH = 7.4): 1.6299717
• Log P: 4.1838326
• Molar Refractivity: 98.2867 cm^3
• Polarizability: 38.798122 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true