N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 398510
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-3-6-13-9-22(11-15(13)21-12(2)23)10-14-7-4-5-8-16(14)24-17(18,19)20/h4-5,7-8,13,15H,3,6,9-11H2,1-2H3,(H,21,23)/t13-,15-/m1/s1
• InChIKey: MWOYRUBGIKQPAV-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-propyl-1-[2-(trifluoromethoxy)benzyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8669965
• LogD (pH = 7.4): 3.421646
• Log P: 3.6842797
• Molar Refractivity: 81.2496 cm^3
• Polarizability: 32.508648 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.4
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7