(1R,9R)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 182351
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: n12c([C@H]3CN(C(=O)COc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)COc1ccccc1
• InChI: InChI=1S/C19H20N2O3/c22-18-8-4-7-17-15-9-14(11-21(17)18)10-20(12-15)19(23)13-24-16-5-2-1-3-6-16/h1-8,14-15H,9-13H2/t14-,15?/m1/s1
• InChIKey: XUGDYAXTRWINRY-GICMACPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164238261
• PubChem CID: 16395424

CALCULATED PROPERTIES

• Acid pKa: 16.577751
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8469922
• LogD (pH = 7.4): 0.84699225
• Log P: 0.84699225
• Molar Refractivity: 92.4563 cm^3
• Polarizability: 34.697445 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds