N-benzyl-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide

• ChemBase ID: 221321
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n12c([C@@H]3CN(C(=O)CCCC(=O)NCc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NCc1ccccc1)CCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O3/c27-21(24-13-17-6-2-1-3-7-17)9-5-10-22(28)25-14-18-12-19(16-25)20-8-4-11-23(29)26(20)15-18/h1-4,6-8,11,18-19H,5,9-10,12-16H2,(H,24,27)
• InChIKey: SUYAENJDAQRJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide
• IUPAC Traditional name: N-benzyl-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide

Database IDs

• PubChem SID: 164277231
• PubChem CID: 42648776

CALCULATED PROPERTIES

• Acid pKa: 15.662208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7407201
• LogD (pH = 7.4): 0.7407266
• Log P: 0.74072665
• Molar Refractivity: 113.32 cm^3
• Polarizability: 42.592117 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds