(1s,5s)-1,5-dimethyl-3,7-dipropanoyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 191154
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: [C@@]12(C(=O)[C@](CN(C1)C(=O)CC)(CN(C2)C(=O)CC)C)C
• Canonical SMILES: CCC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)CC
• InChI: InChI=1S/C15H24N2O3/c1-5-11(18)16-7-14(3)9-17(12(19)6-2)10-15(4,8-16)13(14)20/h5-10H2,1-4H3/t14-,15+
• InChIKey: ACQHQZHGLPYLKW-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247064
• PubChem CID: 801473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8917595
• LogD (pH = 7.4): 0.8917754
• Log P: 0.8917756
• Molar Refractivity: 75.4256 cm^3
• Polarizability: 29.42016 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