N-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide

• ChemBase ID: 290037
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: CC(C)C(=O)NC1C[C@@H]2N(Cc3ccccc3)[C@@H](CC2)C1
• Canonical SMILES: O=C(C(C)C)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-13(2)18(21)19-15-10-16-8-9-17(11-15)20(16)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15?,16-,17+
• InChIKey: ABOGULQHPLDMLL-ALOPSCKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
• Synonyms: exo-N-(8-Benzyl-8-azabicyclo[3.2.1]octan-3-yl)isobutyramide

Database IDs

• CAS Number: 376348-67-3
• PubChem SID: 180675568
• PubChem CID: 11358140

CALCULATED PROPERTIES

• Acid pKa: 15.995358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6046736
• LogD (pH = 7.4): 0.8369097
• Log P: 2.7135208
• Molar Refractivity: 85.5091 cm^3
• Polarizability: 33.71676 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%