1-ethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase ID: 319580
• Molecular Formular: C20H22F3N3O4
• Molecular Mass: 425.4015896
• Monoisotopic Mass: 425.15624086
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCC(=O)NCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCNC(=O)CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O4/c1-2-26-17(29)12-19(18(26)30,13-4-3-5-14(10-13)20(21,22)23)11-16(28)25-8-6-15(27)24-7-9-25/h3-5,10H,2,6-9,11-12H2,1H3,(H,24,27)
• InChIKey: SKBOBTTVRSTVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-ethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• Synonyms: 1-ethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42260638
• LogD (pH = 7.4): 0.42260635
• Log P: 0.42260647
• Molar Refractivity: 100.4868 cm^3
• Polarizability: 37.780178 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.36
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3