1-{2-[(2,5-difluorophenyl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 488262
• Molecular Formular: C14H14F2N2O4
• Molecular Mass: 312.2687664
• Monoisotopic Mass: 312.09216338
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCC(=O)Nc1cc(ccc1F)F
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)CCC(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C14H14F2N2O4/c15-9-1-2-10(16)11(6-9)17-12(19)3-4-18-7-8(14(21)22)5-13(18)20/h1-2,6,8H,3-5,7H2,(H,17,19)(H,21,22)
• InChIKey: ZBVHRNMGBAVINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,5-difluorophenyl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(2,5-difluorophenyl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-{3-[(2,5-difluorophenyl)amino]-3-oxopropyl}-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5795467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4576637
• LogD (pH = 7.4): -2.8926704
• Log P: 0.45742056
• Molar Refractivity: 72.7346 cm^3
• Polarizability: 26.904367 Å^3
• Polar Surface Area: 86.71 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.58
• Polar Surface Area: 86.71 Å^2