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

• ChemBase ID: 503654
• Molecular Formular: C17H25F3N2
• Molecular Mass: 314.3890096
• Monoisotopic Mass: 314.19698347
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H25F3N2/c1-4-7-14-11-22(12-16(14)21(2)3)10-13-8-5-6-9-15(13)17(18,19)20/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: JYJYCEOCYSQAJY-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5436597
• LogD (pH = 7.4): 1.796542
• Log P: 4.1277986
• Molar Refractivity: 84.7785 cm^3
• Polarizability: 32.00058 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.58
• LOG S: -3.54
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6