[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 399728
• Molecular Formular: C21H24F4N2O2
• Molecular Mass: 412.4210728
• Monoisotopic Mass: 412.1773909
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1ccc(OC(F)(F)F)cc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H24F4N2O2/c1-27-16(13-28)10-15(20(27)18-4-2-3-5-19(18)22)12-26-11-14-6-8-17(9-7-14)29-21(23,24)25/h2-9,15-16,20,26,28H,10-13H2,1H3/t15-,16+,20-/m1/s1
• InChIKey: AVLCSKQZYFISMF-GQIGUUNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]pyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[4-(trifluoromethoxy)benzyl]amino}methyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4093083
• LogD (pH = 7.4): 1.7569468
• Log P: 4.3437085
• Molar Refractivity: 98.4073 cm^3
• Polarizability: 39.007545 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.77
• LOG S: -3.49
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7