3,3,3-trifluoro-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]propanamide

• ChemBase ID: 666466
• Molecular Formular: C18H17F3N2O2
• Molecular Mass: 350.3349896
• Monoisotopic Mass: 350.12421245
• SMILES: N1(C(=O)CC(C1)NC(=O)CC(F)(F)F)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC(F)(F)F)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)9-16(24)22-14-8-17(25)23(11-14)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,14H,8-11H2,(H,22,24)
• InChIKey: KBSZVDAUHMVWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]propanamide
• Synonyms: 3,3,3-trifluoro-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.82409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2159462
• LogD (pH = 7.4): 2.215789
• Log P: 2.2159483
• Molar Refractivity: 86.0856 cm^3
• Polarizability: 33.424145 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -3.83
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4