1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase ID: 758872
• Molecular Formular: C14H17F3N2O
• Molecular Mass: 286.2927896
• Monoisotopic Mass: 286.12929783
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O/c15-14(16,17)7-6-13(20)19-8-11(12(18)9-19)10-4-2-1-3-5-10/h1-5,11-12H,6-9,18H2/t11-,12+/m1/s1
• InChIKey: HCNWMKGEJDTIDJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• Synonyms: (3R*,4S*)-4-phenyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3851537
• LogD (pH = 7.4): -0.06411041
• Log P: 1.5166755
• Molar Refractivity: 69.2983 cm^3
• Polarizability: 26.31251 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -2.94
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4