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

• ChemBase ID: 181380
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCC4CCCCC4)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)NCC1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c26-20(23-12-16-5-2-1-3-6-16)9-10-21(27)24-13-17-11-18(15-24)19-7-4-8-22(28)25(19)14-17/h4,7-8,16-18H,1-3,5-6,9-15H2,(H,23,26)
• InChIKey: OZEXBBPZFBWWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237290
• PubChem CID: 1755881

CALCULATED PROPERTIES

• Acid pKa: 15.90619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6859663
• LogD (pH = 7.4): 0.6859681
• Log P: 0.68596816
• Molar Refractivity: 109.8514 cm^3
• Polarizability: 41.48878 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds