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

• ChemBase ID: 320808
• Molecular Formular: C26H28ClFN2O4
• Molecular Mass: 486.9629232
• Monoisotopic Mass: 486.17216329
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C(c2ccc(cc2)F)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC1c1ccc(cc1)F)c1ccccc1Cl
• InChI: InChI=1S/C26H28ClFN2O4/c1-34-15-5-14-30-24(32)17-26(25(30)33,20-6-2-3-7-21(20)27)16-23(31)29-13-4-8-22(29)18-9-11-19(28)12-10-18/h2-3,6-7,9-12,22H,4-5,8,13-17H2,1H3
• InChIKey: WAPSDHZRXHPLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.55908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1775138
• LogD (pH = 7.4): 3.177514
• Log P: 3.177514
• Molar Refractivity: 126.9845 cm^3
• Polarizability: 49.011333 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -5.24
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7