(1s,5s)-3,7-diacetyl-1,5-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 186994
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: [C@]12(C(=O)[C@](CN(C2)C(=O)C)(CN(C1)C(=O)C)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)C)C(C)C)C(=O)C)C
• InChI: InChI=1S/C17H28N2O3/c1-11(2)16-7-18(13(5)20)9-17(12(3)4,15(16)22)10-19(8-16)14(6)21/h11-12H,7-10H2,1-6H3/t16-,17+
• InChIKey: MSRDAVAVYDTAID-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-diacetyl-1,5-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-3,7-diacetyl-1,5-diisopropyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164242904
• PubChem CID: 749531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9538699
• LogD (pH = 7.4): 0.9538793
• Log P: 0.9538794
• Molar Refractivity: 84.471 cm^3
• Polarizability: 33.09044 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds