8-(2H-1,3-benzodioxol-5-yl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

• ChemBase ID: 225026
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: C12C(=O)NC(NC1=O)(CC2c1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1NC2(C)NC(=O)C1C(C2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H14N2O4/c1-14-5-8(11(12(17)15-14)13(18)16-14)7-2-3-9-10(4-7)20-6-19-9/h2-4,8,11H,5-6H2,1H3,(H,15,17)(H,16,18)
• InChIKey: ONAFJEYNPAMEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-yl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-yl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

Database IDs

• PubChem SID: 164280936
• PubChem CID: 51138591

CALCULATED PROPERTIES

• Acid pKa: 10.434572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23413815
• LogD (pH = 7.4): 0.23378716
• Log P: 0.23414262
• Molar Refractivity: 68.1808 cm^3
• Polarizability: 26.719776 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds