N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 410017
• Molecular Formular: C15H14F2N4O2S
• Molecular Mass: 352.3590664
• Monoisotopic Mass: 352.08055315
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(sc1)N)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(c(c1)F)F)NCc1csc(n1)N
• InChI: InChI=1S/C15H14F2N4O2S/c16-11-2-1-10(4-12(11)17)21-6-8(3-13(21)22)14(23)19-5-9-7-24-15(18)20-9/h1-2,4,7-8H,3,5-6H2,(H2,18,20)(H,19,23)
• InChIKey: YNKYNEGEULUHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(3,4-difluorophenyl)-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.358677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6717259
• LogD (pH = 7.4): 0.70246464
• Log P: 0.7028763
• Molar Refractivity: 83.6423 cm^3
• Polarizability: 31.14885 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.73
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4