1-cyclopentyl-3-(2-fluorophenyl)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase ID: 566927
• Molecular Formular: C26H27FN2O3
• Molecular Mass: 434.5025832
• Monoisotopic Mass: 434.20057095
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1Cc2c(CC1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C26H27FN2O3/c27-22-12-6-5-11-21(22)26(16-24(31)29(25(26)32)20-9-3-4-10-20)15-23(30)28-14-13-18-7-1-2-8-19(18)17-28/h1-2,5-8,11-12,20H,3-4,9-10,13-17H2
• InChIKey: XJEQGCIPKWDNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(2-fluorophenyl)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopentyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• Synonyms: 1-cyclopentyl-3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-3-(2-fluorophenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.483305
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4895108
• LogD (pH = 7.4): 3.489511
• Log P: 3.489511
• Molar Refractivity: 118.7824 cm^3
• Polarizability: 45.66673 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -6.08
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4