(1S,9R)-11-{3-[(3,5-dimethylphenyl)methyl]butanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 183678
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: n12c([C@@H]3CN(C(=O)CC(Cc4cc(cc(c4)C)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C24H30N2O2/c1-16-7-17(2)9-19(8-16)10-18(3)11-24(28)25-13-20-12-21(15-25)22-5-4-6-23(27)26(22)14-20/h4-9,18,20-21H,10-15H2,1-3H3
• InChIKey: SOEFXGRFVYTYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{3-[(3,5-dimethylphenyl)methyl]butanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{3-[(3,5-dimethylphenyl)methyl]butanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164239588
• PubChem CID: 16395771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3674178
• LogD (pH = 7.4): 3.3674276
• Log P: 3.3674276
• Molar Refractivity: 115.0491 cm^3
• Polarizability: 43.07321 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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