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

• ChemBase ID: 225015
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: C12C(=O)NC(NC1=O)(CC2c1cc(Oc2ccccc2)ccc1)C
• Canonical SMILES: O=C1NC2(C)NC(=O)C1C(C2)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H18N2O3/c1-19-11-15(16(17(22)20-19)18(23)21-19)12-6-5-9-14(10-12)24-13-7-3-2-4-8-13/h2-10,15-16H,11H2,1H3,(H,20,22)(H,21,23)
• InChIKey: BOUDATYUJRTGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280925
• PubChem CID: 52994429

CALCULATED PROPERTIES

• Acid pKa: 10.576935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1111932
• LogD (pH = 7.4): 2.1109402
• Log P: 2.1111963
• Molar Refractivity: 88.6547 cm^3
• Polarizability: 34.505066 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds