1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

• ChemBase ID: 121768
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: N1C(=O)C2(C(C(C1=O)CC2)(C)C)C
• Canonical SMILES: O=C1NC(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C10H15NO2/c1-9(2)6-4-5-10(9,3)8(13)11-7(6)12/h6H,4-5H2,1-3H3,(H,11,12,13)
• InChIKey: NRQVXWNPFZZDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
• IUPAC Traditional name: 1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
• Synonyms: (1S,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

Database IDs

• PubChem SID: 162216121
• PubChem CID: 16077

CALCULATED PROPERTIES

• Acid pKa: 11.697187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.216424
• LogD (pH = 7.4): 1.2164026
• Log P: 1.2164242
• Molar Refractivity: 47.7539 cm^3
• Polarizability: 18.990404 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true