N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 434543
• Molecular Formular: C19H19F2N3O2
• Molecular Mass: 359.3698664
• Monoisotopic Mass: 359.1445333
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc(cc(c1)F)F)Cc1ccncc1
• Canonical SMILES: Fc1cc(CCNC(=O)C2CN(C(=O)C2)Cc2ccncc2)cc(c1)F
• InChI: InChI=1S/C19H19F2N3O2/c20-16-7-14(8-17(21)10-16)3-6-23-19(26)15-9-18(25)24(12-15)11-13-1-4-22-5-2-13/h1-2,4-5,7-8,10,15H,3,6,9,11-12H2,(H,23,26)
• InChIKey: PLEXFKUNRSMAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1351873
• LogD (pH = 7.4): 1.2431713
• Log P: 1.244791
• Molar Refractivity: 92.2155 cm^3
• Polarizability: 34.845615 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -1.12
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6