4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[(1S)-1-phenylethyl]butanamide

• ChemBase ID: 181483
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n12c([C@H]3CN(C(=O)CCC(=O)N[C@H](c4ccccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C)CCC(=O)N1C[C@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O3/c1-16(18-6-3-2-4-7-18)24-21(27)10-11-22(28)25-13-17-12-19(15-25)20-8-5-9-23(29)26(20)14-17/h2-9,16-17,19H,10-15H2,1H3,(H,24,27)/t16-,17+,19+/m0/s1
• InChIKey: OGDPGNFFCJNYMO-YQVWRLOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[(1S)-1-phenylethyl]butanamide
• IUPAC Traditional name: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[(1S)-1-phenylethyl]butanamide

Database IDs

• PubChem SID: 164237393
• PubChem CID: 1761601

CALCULATED PROPERTIES

• Acid pKa: 15.555462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7127315
• LogD (pH = 7.4): 0.712733
• Log P: 0.71273303
• Molar Refractivity: 113.1378 cm^3
• Polarizability: 42.591682 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds