N-[(3S,4R)-4-(4-methylphenyl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 727145
• Molecular Formular: C17H19F3N4O2
• Molecular Mass: 368.3535696
• Monoisotopic Mass: 368.14601053
• SMILES: c1(nc(on1)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)C(F)(F)F
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-10-3-5-12(6-4-10)13-7-24(8-14(13)21-11(2)25)9-15-22-16(23-26-15)17(18,19)20/h3-6,13-14H,7-9H2,1-2H3,(H,21,25)/t13-,14+/m0/s1
• InChIKey: IGWJYADVLJRIIU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-4-(4-methylphenyl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9513526
• LogD (pH = 7.4): 2.6246972
• Log P: 2.645787
• Molar Refractivity: 89.6912 cm^3
• Polarizability: 32.897827 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.05
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5