(3R,4S)-1-[2-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 450929
• Molecular Formular: C15H20F2N2O2
• Molecular Mass: 298.3283064
• Monoisotopic Mass: 298.14928433
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C15H20F2N2O2/c1-2-5-10-8-19(9-12(10)18)14(20)11-6-3-4-7-13(11)21-15(16)17/h3-4,6-7,10,12,15H,2,5,8-9,18H2,1H3/t10-,12-/m0/s1
• InChIKey: LYHLEKNWXGFLFI-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4199273
• LogD (pH = 7.4): 0.57808965
• Log P: 2.5600042
• Molar Refractivity: 75.5367 cm^3
• Polarizability: 28.850346 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: 1.67
• LOG S: -2.8
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5