8-[4-(dimethylamino)phenyl]-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

• ChemBase ID: 225057
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: C12C(=O)NC(NC1=O)(CC2c1ccc(N(C)C)cc1)C
• Canonical SMILES: O=C1NC2(C)NC(=O)C1C(C2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H19N3O2/c1-15-8-11(12(13(19)16-15)14(20)17-15)9-4-6-10(7-5-9)18(2)3/h4-7,11-12H,8H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: ALUSUZNWQCZZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(dimethylamino)phenyl]-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
• IUPAC Traditional name: 8-[4-(dimethylamino)phenyl]-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

Database IDs

• PubChem SID: 164280967
• PubChem CID: 52994446

CALCULATED PROPERTIES

• Acid pKa: 11.21252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6210095
• LogD (pH = 7.4): 0.71751195
• Log P: 0.718953
• Molar Refractivity: 76.8425 cm^3
• Polarizability: 29.009144 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds