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

• ChemBase ID: 334530
• Molecular Formular: C27H29F3N2O3
• Molecular Mass: 486.5259696
• Monoisotopic Mass: 486.21302746
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCC(c2ccccc2)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(CC1)c1ccccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H29F3N2O3/c1-2-32-24(34)18-26(25(32)35,21-11-6-12-22(16-21)27(28,29)30)17-23(33)31-14-7-10-20(13-15-31)19-8-4-3-5-9-19/h3-6,8-9,11-12,16,20H,2,7,10,13-15,17-18H2,1H3
• InChIKey: GSNLJRWMPARVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.609669
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1781597
• LogD (pH = 7.4): 4.1781597
• Log P: 4.1781597
• Molar Refractivity: 126.3395 cm^3
• Polarizability: 47.746456 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.75
• LOG S: -7.42
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4