(9S)-11-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 190047
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: n12c(C3CN(C(=O)COc4c(ccc(c4)C)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(c(c1)OCC(=O)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)C(C)C
• InChI: InChI=1S/C23H28N2O3/c1-15(2)19-8-7-16(3)9-21(19)28-14-23(27)24-11-17-10-18(13-24)20-5-4-6-22(26)25(20)12-17/h4-9,15,17-18H,10-14H2,1-3H3
• InChIKey: QRIPMUGLUGCKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-11-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9S)-11-[2-(2-isopropyl-5-methylphenoxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164245957
• PubChem CID: 16397422

CALCULATED PROPERTIES

• Acid pKa: 16.577269
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6054227
• LogD (pH = 7.4): 2.6054227
• Log P: 2.6054227
• Molar Refractivity: 111.6883 cm^3
• Polarizability: 41.903915 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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