1,7,7-trimethyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 193139
• Molecular Formular: C21H33NO2
• Molecular Mass: 331.49222
• Monoisotopic Mass: 331.2511293
• SMILES: C12(C(=O)N3[C@@H]4C[C@](C3)(CC(C4)(C)C)C)C(C(C(=O)C1)(CC2)C)(C)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)N1C[C@]2(C[C@@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C21H33NO2/c1-17(2)9-14-10-19(5,12-17)13-22(14)16(24)21-8-7-20(6,15(23)11-21)18(21,3)4/h14H,7-13H2,1-6H3/t14-,19-,20?,21?/m0/s1
• InChIKey: MHXKZCNHVYKVPQ-JAQFIQKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7,7-trimethyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164249049
• PubChem CID: 16398011

CALCULATED PROPERTIES

• Acid pKa: 18.0875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8962739
• LogD (pH = 7.4): 3.8963428
• Log P: 3.8963437
• Molar Refractivity: 94.8749 cm^3
• Polarizability: 37.771427 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds