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

• ChemBase ID: 181870
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCCSc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCCSc1ccccc1
• InChI: InChI=1S/C23H27N3O3S/c27-21(24-11-12-30-19-5-2-1-3-6-19)9-10-22(28)25-14-17-13-18(16-25)20-7-4-8-23(29)26(20)15-17/h1-8,17-18H,9-16H2,(H,24,27)
• InChIKey: QUYWAFXAEUQLJA-UHFFFAOYSA-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-[2-(phenylsulfanyl)ethyl]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-[2-(phenylsulfanyl)ethyl]butanamide

Database IDs

• PubChem SID: 164237780
• PubChem CID: 16395307

CALCULATED PROPERTIES

• Acid pKa: 15.6784525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7419359
• LogD (pH = 7.4): 0.74193746
• Log P: 0.74193746
• Molar Refractivity: 121.1575 cm^3
• Polarizability: 45.641716 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds