4,4-dimethyl-1,8-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-2(7),12,14,16-tetraene-6,9-dione

• ChemBase ID: 185986
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C12=C(NC(=O)CC3N1CCc1c3cccc1)C(=O)CC(C2)(C)C
• Canonical SMILES: O=C1NC2=C(N3C(C1)c1ccccc1CC3)CC(CC2=O)(C)C
• InChI: InChI=1S/C19H22N2O2/c1-19(2)10-15-18(16(22)11-19)20-17(23)9-14-13-6-4-3-5-12(13)7-8-21(14)15/h3-6,14H,7-11H2,1-2H3,(H,20,23)
• InChIKey: IFLSEAZALMBXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,8-diazatetracyclo[9.8.0.0^2,^7.0^1^2,^1^7]nonadeca-2(7),12,14,16-tetraene-6,9-dione
• IUPAC Traditional name: 4,4-dimethyl-1,8-diazatetracyclo[9.8.0.0^2,^7.0^1^2,^1^7]nonadeca-2(7),12,14,16-tetraene-6,9-dione

Database IDs

• PubChem SID: 164241896
• PubChem CID: 3832622

CALCULATED PROPERTIES

• Acid pKa: 11.996328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4081428
• LogD (pH = 7.4): 1.8406814
• Log P: 1.8502555
• Molar Refractivity: 90.9389 cm^3
• Polarizability: 34.174416 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds