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

• ChemBase ID: 225044
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: C12C(=O)NC(NC1=O)(CC2c1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1C1CC2(C)NC(=O)C1C(=O)N2)OC
• InChI: InChI=1S/C15H18N2O4/c1-15-7-10(12(13(18)16-15)14(19)17-15)9-6-8(20-2)4-5-11(9)21-3/h4-6,10,12H,7H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: XKHDMYOBIWPKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280954
• PubChem CID: 51138588

CALCULATED PROPERTIES

• Acid pKa: 10.629649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29556376
• LogD (pH = 7.4): 0.29533952
• Log P: 0.29556662
• Molar Refractivity: 75.3403 cm^3
• Polarizability: 29.262928 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