1-[2-(dimethylamino)ethyl]-3-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 410025
• Molecular Formular: C27H33FN4O4
• Molecular Mass: 496.5737232
• Monoisotopic Mass: 496.24858378
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2c(F)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(CC2)c2ccccc2F)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C27H33FN4O4/c1-29(2)11-16-32-25(34)19-27(26(32)35,20-7-6-8-21(17-20)36-3)18-24(33)31-14-12-30(13-15-31)23-10-5-4-9-22(23)28/h4-10,17H,11-16,18-19H2,1-3H3
• InChIKey: PKHIGBXZULZKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-3-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-3-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 1-[2-(dimethylamino)ethyl]-3-{2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.593876
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.92571414
• LogD (pH = 7.4): 0.8211424
• Log P: 1.9696604
• Molar Refractivity: 135.4779 cm^3
• Polarizability: 51.610016 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -3.73
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 6