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

• ChemBase ID: 182801
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NC(C)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)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)19-16(22)6-7-17(23)20-9-13-8-14(11-20)15-4-3-5-18(24)21(15)10-13/h3-5,12-14H,6-11H2,1-2H3,(H,19,22)
• InChIKey: ZDIALISDOWKRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238711
• PubChem CID: 1753969

CALCULATED PROPERTIES

• Acid pKa: 15.754952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65493375
• LogD (pH = 7.4): -0.6549322
• Log P: -0.65493214
• Molar Refractivity: 93.2738 cm^3
• Polarizability: 34.863247 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds