9-(3-methylbutyl)-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 220904
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: N1(C(=O)C2N(C(=O)c3c1cccc3)CCC2)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)C2CCCN2C(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H22N2O2/c1-12(2)9-11-19-14-7-4-3-6-13(14)16(20)18-10-5-8-15(18)17(19)21/h3-4,6-7,12,15H,5,8-11H2,1-2H3
• InChIKey: XLZJXRBSSGXJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-methylbutyl)-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: 9-(3-methylbutyl)-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164276814
• PubChem CID: 17035872

CALCULATED PROPERTIES

• Acid pKa: 14.752905
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3030155
• LogD (pH = 7.4): 2.3030155
• Log P: 2.3030155
• Molar Refractivity: 82.0581 cm^3
• Polarizability: 31.314083 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds