(3S,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 837766
• Molecular Formular: C17H24F4N2
• Molecular Mass: 332.3794728
• Monoisotopic Mass: 332.18756166
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1F)C(F)(F)F)C
• InChI: InChI=1S/C17H24F4N2/c1-11(2)14-9-23(10-16(14)22(3)4)8-12-5-6-13(7-15(12)18)17(19,20)21/h5-7,11,14,16H,8-10H2,1-4H3/t14-,16+/m0/s1
• InChIKey: OBENSQVLRXKSDI-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[2-fluoro-4-(trifluoromethyl)benzyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5179492
• LogD (pH = 7.4): 1.7667943
• Log P: 4.112951
• Molar Refractivity: 84.9425 cm^3
• Polarizability: 31.750921 Å^3
• Polar Surface Area: 6.48 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: 3.29
• LOG S: -3.42
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5