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

• ChemBase ID: 181405
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• 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/C22H25N3O3/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/h1-8,17-18H,9-15H2,(H,23,26)/t17-,18+/m1/s1
• InChIKey: MMGAHTBPVCEZSQ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-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-benzyl-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: 164237315
• PubChem CID: 1755906

CALCULATED PROPERTIES

• Acid pKa: 15.619683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29615647
• LogD (pH = 7.4): 0.29615796
• Log P: 0.296158
• Molar Refractivity: 108.719 cm^3
• Polarizability: 40.752632 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds