1-(3-carbamoylpropanoyl)-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 346691
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: N1(C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)C(=O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O3/c22-16-8-6-14(7-9-16)15-3-1-4-17(13-15)24-21(28)18-5-2-12-25(18)20(27)11-10-19(23)26/h1,3-4,6-9,13,18H,2,5,10-12H2,(H2,23,26)(H,24,28)
• InChIKey: AMLDLUQWDKXMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carbamoylpropanoyl)-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(3-carbamoylpropanoyl)-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(4-amino-4-oxobutanoyl)-N-(4'-fluoro-3-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7549502
• LogD (pH = 7.4): 1.7549496
• Log P: 1.7549502
• Molar Refractivity: 103.9756 cm^3
• Polarizability: 40.38701 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.44
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6