3,3,3-trifluoro-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 446001
• Molecular Formular: C16H19F3N2O2
• Molecular Mass: 328.3294696
• Monoisotopic Mass: 328.13986252
• SMILES: C1(=O)N(CC(C1)NC(=O)CC(F)(F)F)CCCc1ccccc1
• Canonical SMILES: O=C(CC(F)(F)F)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C16H19F3N2O2/c17-16(18,19)10-14(22)20-13-9-15(23)21(11-13)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,20,22)
• InChIKey: QBWAACWRRATYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
• Synonyms: 3,3,3-trifluoro-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.795722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9596992
• LogD (pH = 7.4): 1.9595324
• Log P: 1.9597013
• Molar Refractivity: 78.9914 cm^3
• Polarizability: 29.745096 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.35
• LOG S: -3.55
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6