(3R,4S)-4-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 425301
• Molecular Formular: C16H18F4N2O2
• Molecular Mass: 346.3199328
• Monoisotopic Mass: 346.13044071
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C16H18F4N2O2/c17-15(18)16(19,20)24-13-4-2-1-3-10(13)14(23)22-7-11(9-5-6-9)12(21)8-22/h1-4,9,11-12,15H,5-8,21H2/t11-,12+/m1/s1
• InChIKey: YMEZTYVJMXDPML-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.811527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65252936
• LogD (pH = 7.4): 0.3519687
• Log P: 2.3264449
• Molar Refractivity: 78.7987 cm^3
• Polarizability: 29.641735 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.48
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5