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

• ChemBase ID: 612134
• Molecular Formular: C17H26F2N2O2
• Molecular Mass: 328.3973464
• Monoisotopic Mass: 328.19623452
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)CC)Cc1c(cc(cc1)F)F
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1F)F)CC
• InChI: InChI=1S/C17H26F2N2O2/c1-2-20(5-6-22)9-14-10-21(11-15(14)12-23)8-13-3-4-16(18)7-17(13)19/h3-4,7,14-15,22-23H,2,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: RZMBLIAINPGAJY-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.99
• LOG S: -1.43
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -3.3086352
• LogD (pH = 7.4): -1.3714445
• Log P: 0.9209983
• Molar Refractivity: 87.9452 cm^3
• Polarizability: 33.501232 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.1959305
• H Acceptors: 4
• H Donor: 2