(2S)-5-oxo-N-[3-(2-phenylacetamido)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 381454
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: N1[C@H](C(=O)Nc2cc(NC(=O)Cc3ccccc3)ccc2)CCC1=O
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H19N3O3/c23-17-10-9-16(22-17)19(25)21-15-8-4-7-14(12-15)20-18(24)11-13-5-2-1-3-6-13/h1-8,12,16H,9-11H2,(H,20,24)(H,21,25)(H,22,23)/t16-/m0/s1
• InChIKey: MVXVTSNSWGFPBP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-oxo-N-[3-(2-phenylacetamido)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-5-oxo-N-[3-(2-phenylacetamido)phenyl]pyrrolidine-2-carboxamide
• Synonyms: (2S)-5-oxo-N-{3-[(phenylacetyl)amino]phenyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.096361
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6166815
• LogD (pH = 7.4): 1.6166049
• Log P: 1.6166824
• Molar Refractivity: 95.95 cm^3
• Polarizability: 35.690884 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.72
• LOG S: -2.28
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5