(2S)-N2-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 559104
• Molecular Formular: C14H16F3N3O3
• Molecular Mass: 331.2903496
• Monoisotopic Mass: 331.11437605
• SMILES: N1(C(=O)N)[C@H](C(=O)NCc2c(OC(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O3/c15-14(16,17)23-11-6-2-1-4-9(11)8-19-12(21)10-5-3-7-20(10)13(18)22/h1-2,4,6,10H,3,5,7-8H2,(H2,18,22)(H,19,21)/t10-/m0/s1
• InChIKey: NKTCRHAALWAHMM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-[2-(trifluoromethoxy)benzyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7515734
• LogD (pH = 7.4): 1.7515731
• Log P: 1.7515734
• Molar Refractivity: 70.7087 cm^3
• Polarizability: 28.057993 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.02
• LOG S: -2.94
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5