N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 389251
• Molecular Formular: C18H23F3N2O2
• Molecular Mass: 356.3826296
• Monoisotopic Mass: 356.17116265
• SMILES: N1(C(=O)C)C[C@H](NC(=O)Cc2c(C(F)(F)F)cccc2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1ccccc1C(F)(F)F)C(=O)C
• InChI: InChI=1S/C18H23F3N2O2/c1-3-6-14-10-23(12(2)24)11-16(14)22-17(25)9-13-7-4-5-8-15(13)18(19,20)21/h4-5,7-8,14,16H,3,6,9-11H2,1-2H3,(H,22,25)/t14-,16-/m0/s1
• InChIKey: RQOQFOXJHLRPLA-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-2-[2-(trifluoromethyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4677775
• LogD (pH = 7.4): 2.4677775
• Log P: 2.4677777
• Molar Refractivity: 88.5335 cm^3
• Polarizability: 33.360786 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.28
• LOG S: -3.75
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6