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

• ChemBase ID: 182089
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NC(CCc4occc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(NC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCc1ccco1
• InChI: InChI=1S/C23H29N3O4/c1-16(7-8-19-4-3-11-30-19)24-21(27)9-10-22(28)25-13-17-12-18(15-25)20-5-2-6-23(29)26(20)14-17/h2-6,11,16-18H,7-10,12-15H2,1H3,(H,24,27)/t16?,17?,18-/m0/s1
• InChIKey: BSFBQYMNFJWFFA-ABHNRTSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237999
• PubChem CID: 16395352

CALCULATED PROPERTIES

• Acid pKa: 15.361318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35030034
• LogD (pH = 7.4): 0.35030204
• Log P: 0.35030207
• Molar Refractivity: 115.0387 cm^3
• Polarizability: 43.166847 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds