N-{1-azabicyclo[2.2.2]octan-3-yl}-5,6,7,8-tetrahydronaphthalene-1-carboxamide

• ChemBase ID: 798106
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: C1Cc2c(CC1)cccc2C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1cccc2c1CCCC2)NC1CN2CCC1CC2
• InChI: InChI=1S/C18H24N2O/c21-18(19-17-12-20-10-8-14(17)9-11-20)16-7-3-5-13-4-1-2-6-15(13)16/h3,5,7,14,17H,1-2,4,6,8-12H2,(H,19,21)
• InChIKey: UKUDKGCYXPIZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-azabicyclo[2.2.2]octan-3-yl}-5,6,7,8-tetrahydronaphthalene-1-carboxamide
• IUPAC Traditional name: N-{1-azabicyclo[2.2.2]octan-3-yl}-5,6,7,8-tetrahydronaphthalene-1-carboxamide
• Synonyms: (s)-n-(1-azabicyclo(2.2.2)oct-3-yl)-5,6,7,8-tetrahydro-1-Naphthalenecarboxamide

Database IDs

• CAS Number: 135729-78-1

CALCULATED PROPERTIES

• Acid pKa: 15.400473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49497995
• LogD (pH = 7.4): 2.2467752
• Log P: 2.8754654
• Molar Refractivity: 85.4856 cm^3
• Polarizability: 32.604992 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%