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

• ChemBase ID: 190692
• Molecular Formular: C19H32N2O3
• Molecular Mass: 336.46898
• Monoisotopic Mass: 336.24129289
• SMILES: [C@@]12(C(=O)[C@](CN(C(=O)CC(C)C)C1)(CN(C(=O)CC(C)C)C2)C)C
• Canonical SMILES: CC(CC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)CC(C)C)C
• InChI: InChI=1S/C19H32N2O3/c1-13(2)7-15(22)20-9-18(5)11-21(16(23)8-14(3)4)12-19(6,10-20)17(18)24/h13-14H,7-12H2,1-6H3/t18-,19+
• InChIKey: RFCOKWVZBPUHNE-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246602
• PubChem CID: 832217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3549137
• LogD (pH = 7.4): 2.3549507
• Log P: 2.3549511
• Molar Refractivity: 93.7248 cm^3
• Polarizability: 36.764854 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds