(1S,5S)-6-(4-methoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 193377
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: N1(C(=O)c2ccc(cc2)OC)[C@@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@]2(C[C@@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H25NO2/c1-17(2)9-14-10-18(3,11-17)12-19(14)16(20)13-5-7-15(21-4)8-6-13/h5-8,14H,9-12H2,1-4H3/t14-,18+/m0/s1
• InChIKey: VALUCCBPSGDYQC-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-6-(4-methoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5S)-6-(4-methoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

Database IDs

• PubChem SID: 164249287
• PubChem CID: 16398077

CALCULATED PROPERTIES

• Molar Refractivity: 83.968 cm^3
• Polarizability: 32.63371 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3247676
• LogD (pH = 7.4): 3.3247757
• Log P: 3.324776

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds