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

• ChemBase ID: 225056
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: C12C(=O)NC(NC1=O)(CC2c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C1CC2(C)NC(=O)C1C(=O)N2
• InChI: InChI=1S/C15H18N2O4/c1-15-7-9(12(13(18)16-15)14(19)17-15)8-4-5-10(20-2)11(6-8)21-3/h4-6,9,12H,7H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: VZVHELVYZOFGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280966
• PubChem CID: 52994445

CALCULATED PROPERTIES

• Acid pKa: 10.653418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2955639
• LogD (pH = 7.4): 0.29535183
• Log P: 0.29556662
• Molar Refractivity: 75.3403 cm^3
• Polarizability: 29.265118 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds