14,15-dimethoxy-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: 186037
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C12=C(NC(=O)CC3N1CCc1c3cc(c(c1)OC)OC)C(=O)CC(C2)(C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CC(=O)NC2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C21H26N2O4/c1-21(2)10-15-20(16(24)11-21)22-19(25)9-14-13-8-18(27-4)17(26-3)7-12(13)5-6-23(14)15/h7-8,14H,5-6,9-11H2,1-4H3,(H,22,25)
• InChIKey: CKJRSOQGKBOTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,15-dimethoxy-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: 14,15-dimethoxy-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: 164241947
• PubChem CID: 3812056

CALCULATED PROPERTIES

• Acid pKa: 11.996327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4334697
• LogD (pH = 7.4): 1.5334668
• Log P: 1.534913
• Molar Refractivity: 103.8653 cm^3
• Polarizability: 39.22812 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds