3-{[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 333899
• Molecular Formular: C16H15F3N4O4
• Molecular Mass: 384.3099096
• Monoisotopic Mass: 384.10453964
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O4/c17-16(18,19)12-4-2-1-3-10(12)6-22-7-11(5-14(22)25)20-13(24)8-23-9-15(26)27-21-23/h1-4,9,11H,5-8H2,(H-,20,21,24,26)
• InChIKey: QWVSHLXPFIOTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-{[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-[2-oxo-2-({5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}amino)ethyl]-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.8384197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3720822
• LogD (pH = 7.4): -3.3722534
• Log P: -3.3536377
• Molar Refractivity: 117.087 cm^3
• Polarizability: 31.671852 Å^3
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -4.61
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 6