1-(4-ethylphenyl)-3-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrrolidine-2,5-dione

• ChemBase ID: 192583
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)C(N2CC3c4n(c(=O)ccc4)C[C@@H](C2)C3)CC1=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)CC(C1=O)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H25N3O3/c1-2-15-6-8-18(9-7-15)26-22(28)11-20(23(26)29)24-12-16-10-17(14-24)19-4-3-5-21(27)25(19)13-16/h3-9,16-17,20H,2,10-14H2,1H3
• InChIKey: CKOLHMOLPBZYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-3-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-ethylphenyl)-3-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164248493
• PubChem CID: 16397871

CALCULATED PROPERTIES

• Acid pKa: 13.793863
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12949955
• LogD (pH = 7.4): 1.5701072
• Log P: 1.7527659
• Molar Refractivity: 111.8978 cm^3
• Polarizability: 42.16105 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds