1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase ID: 854928
• Molecular Formular: C17H23F3N2O
• Molecular Mass: 328.3725296
• Monoisotopic Mass: 328.17624803
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCC(F)(F)F
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C17H23F3N2O/c1-12-4-6-13(7-5-12)14-10-22(11-15(14)21(2)3)16(23)8-9-17(18,19)20/h4-7,14-15H,8-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: MPILVSBHYDPLJI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.064590536
• LogD (pH = 7.4): 1.6786807
• Log P: 2.845725
• Molar Refractivity: 84.4088 cm^3
• Polarizability: 31.702194 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.77
• LOG S: -3.96
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5