4-oxo-4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide

• ChemBase ID: 183428
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n12c(C3CN(C(=O)CCC(=O)NCCc4ccccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(CCC(=O)N1C[C@@H]2CC(C1)c1n(C2)c(=O)ccc1)NCCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-21(24-12-11-17-5-2-1-3-6-17)9-10-22(28)25-14-18-13-19(16-25)20-7-4-8-23(29)26(20)15-18/h1-8,18-19H,9-16H2,(H,24,27)/t18-,19?/m0/s1
• InChIKey: TYGRXAJQXDHCSJ-OYKVQYDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide
• IUPAC Traditional name: 4-oxo-4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide

Database IDs

• PubChem SID: 164239338
• PubChem CID: 16395705

CALCULATED PROPERTIES

• Acid pKa: 15.832805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58481765
• LogD (pH = 7.4): 0.5848192
• Log P: 0.5848192
• Molar Refractivity: 113.474 cm^3
• Polarizability: 42.594128 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds