1-cyclopentyl-3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 316654
• Molecular Formular: C28H31FN2O4
• Molecular Mass: 478.5551432
• Monoisotopic Mass: 478.2267857
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N1CC(c2c(F)cccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCC(C2)c2ccccc2F)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H31FN2O4/c1-35-22-12-10-20(11-13-22)28(17-26(33)31(27(28)34)21-6-2-3-7-21)16-25(32)30-15-14-19(18-30)23-8-4-5-9-24(23)29/h4-5,8-13,19,21H,2-3,6-7,14-18H2,1H3
• InChIKey: DUHZTVBCJBSLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopentyl-3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 1-cyclopentyl-3-{2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.578045
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.472052
• LogD (pH = 7.4): 3.4720523
• Log P: 3.4720523
• Molar Refractivity: 129.431 cm^3
• Polarizability: 50.040684 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -6.77
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5