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

• ChemBase ID: 225035
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: [C@H]12C(=O)N[C@](NC1=O)(CC2c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1C[C@]2(C)NC(=O)[C@H]1C(=O)N2
• InChI: InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18)/t9?,11-,14+
• InChIKey: GCJMOFKZDMMILQ-MAYLXUJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280945
• PubChem CID: 52994441

CALCULATED PROPERTIES

• Acid pKa: 10.817102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45323604
• LogD (pH = 7.4): 0.45309037
• Log P: 0.4532379
• Molar Refractivity: 68.8771 cm^3
• Polarizability: 26.721806 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds