1-cyclohexyl-3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase ID: 395197
• Molecular Formular: C24H30FN3O4
• Molecular Mass: 443.5111032
• Monoisotopic Mass: 443.22203468
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1C(C(=O)NCC1)CC)c1c(F)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C24H30FN3O4/c1-2-19-22(31)26-12-13-27(19)20(29)14-24(17-10-6-7-11-18(17)25)15-21(30)28(23(24)32)16-8-4-3-5-9-16/h6-7,10-11,16,19H,2-5,8-9,12-15H2,1H3,(H,26,31)
• InChIKey: MBMVTFRNCYYCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclohexyl-3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• Synonyms: 1-cyclohexyl-3-[2-(2-ethyl-3-oxo-1-piperazinyl)-2-oxoethyl]-3-(2-fluorophenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1841755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9841963
• LogD (pH = 7.4): 1.9841957
• Log P: 1.9841964
• Molar Refractivity: 115.3136 cm^3
• Polarizability: 44.721996 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: 3.63
• LOG S: -3.74
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4