3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase ID: 451816
• Molecular Formular: C27H30FN3O5
• Molecular Mass: 495.5426032
• Monoisotopic Mass: 495.2169493
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)c1ccccc1F
• InChI: InChI=1S/C27H30FN3O5/c1-18-12-19(2)14-20(13-18)30-9-8-29(17-25(30)34)23(32)15-27(21-6-4-5-7-22(21)28)16-24(33)31(26(27)35)10-11-36-3/h4-7,12-14H,8-11,15-17H2,1-3H3
• InChIKey: RPXQEOMJQFSLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30204
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.955141
• LogD (pH = 7.4): 1.955141
• Log P: 1.9551411
• Molar Refractivity: 131.0817 cm^3
• Polarizability: 50.039345 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.36
• LOG S: -5.04
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6