N-(5-fluoro-2-methylphenyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide

• ChemBase ID: 462475
• Molecular Formular: C15H18FN3O3
• Molecular Mass: 307.3201232
• Monoisotopic Mass: 307.13321967
• SMILES: N1C(=O)CC[C@H]1C(=O)NCCC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)CCNC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C15H18FN3O3/c1-9-2-3-10(16)8-12(9)19-14(21)6-7-17-15(22)11-4-5-13(20)18-11/h2-3,8,11H,4-7H2,1H3,(H,17,22)(H,18,20)(H,19,21)/t11-/m0/s1
• InChIKey: GFLLMOHRDOJVHC-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methylphenyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide
• IUPAC Traditional name: N-(5-fluoro-2-methylphenyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide
• Synonyms: 5-oxo-L-prolyl-N~1~-(5-fluoro-2-methylphenyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.942208
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.33248362
• LogD (pH = 7.4): 0.3323746
• Log P: 0.33248502
• Molar Refractivity: 79.1256 cm^3
• Polarizability: 29.48535 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: -0.06
• LOG S: -2.7
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5