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

• ChemBase ID: 181974
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NC4CCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC1CCCCC1)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H29N3O3/c25-19(22-17-5-2-1-3-6-17)9-10-20(26)23-12-15-11-16(14-23)18-7-4-8-21(27)24(18)13-15/h4,7-8,15-17H,1-3,5-6,9-14H2,(H,22,25)/t15?,16-/m0/s1
• InChIKey: WLUWRBHLQVSTEA-LYKKTTPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-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-cyclohexyl-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: 164237884
• PubChem CID: 11872203

CALCULATED PROPERTIES

• Acid pKa: 15.758766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3709534
• LogD (pH = 7.4): 0.37095538
• Log P: 0.3709554
• Molar Refractivity: 105.1206 cm^3
• Polarizability: 39.651295 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds