(1s,5s)-3,7-diacetyl-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 194289
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: [C@@]12(C(=O)[C@@](CN(C2)C(=O)C)(CN(C1)C(=O)C)CCC)C
• Canonical SMILES: CCC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)C)C)C(=O)C
• InChI: InChI=1S/C15H24N2O3/c1-5-6-15-9-16(11(2)18)7-14(4,13(15)20)8-17(10-15)12(3)19/h5-10H2,1-4H3/t14-,15+
• InChIKey: QFCWJEHMBAMDNC-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-diacetyl-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-3,7-diacetyl-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164250199
• PubChem CID: 756628

CALCULATED PROPERTIES

• Log P: 0.37984124
• Molar Refractivity: 75.3738 cm^3
• Polarizability: 29.42016 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37983167
• LogD (pH = 7.4): 0.37984112

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds