4,4,4-trifluoro-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanamide

• ChemBase ID: 622860
• Molecular Formular: C17H21F3N2O2
• Molecular Mass: 342.3560496
• Monoisotopic Mass: 342.15551258
• SMILES: C1(=O)N(CC(C1)NC(=O)CCC(F)(F)F)CCCc1ccccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCCc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)9-8-15(23)21-14-11-16(24)22(12-14)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,21,23)
• InChIKey: ZXPDHXHQBGDSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanamide
• Synonyms: 4,4,4-trifluoro-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.069304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2300043
• LogD (pH = 7.4): 2.2300036
• Log P: 2.2300045
• Molar Refractivity: 83.4432 cm^3
• Polarizability: 31.560041 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.53
• LOG S: -3.84
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7