1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 501943
• Molecular Formular: C16H21F3N2O
• Molecular Mass: 314.3459496
• Monoisotopic Mass: 314.16059796
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-2-5-12-9-21(10-14(12)20)15(22)8-11-6-3-4-7-13(11)16(17,18)19/h3-4,6-7,12,14H,2,5,8-10,20H2,1H3/t12-,14-/m0/s1
• InChIKey: DWZBORLRMYFSGW-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• Synonyms: (3R*,4S*)-4-propyl-1-{[2-(trifluoromethyl)phenyl]acetyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33104226
• LogD (pH = 7.4): 0.6666887
• Log P: 2.648931
• Molar Refractivity: 79.0897 cm^3
• Polarizability: 29.935211 Å^3
• Polar Surface Area: 46.33 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: 2.79
• LOG S: -3.88
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5