2-({[(3R,4R)-1-(2,4-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase ID: 528414
• Molecular Formular: C17H24F2N2O3
• Molecular Mass: 342.3808664
• Monoisotopic Mass: 342.17549908
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1F)F)CC
• InChI: InChI=1S/C17H24F2N2O3/c1-2-20(5-6-22)8-12-9-21(10-13(12)11-23)17(24)15-4-3-14(18)7-16(15)19/h3-4,7,12-13,22-23H,2,5-6,8-11H2,1H3/t12-,13-/m1/s1
• InChIKey: FTRDIYXZQLSMSD-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-(2,4-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-(2,4-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-(2,4-difluorobenzoyl)-4-(hydroxymethyl)-3-pyrrolidinyl]methyl}(ethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.038908
• LogD (pH = 7.4): -1.5942954
• Log P: 0.27759394
• Molar Refractivity: 88.2743 cm^3
• Polarizability: 33.056965 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: -2.51
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7