1-{[(2R,5S)-5-{[4-methoxy-3-(trifluoromethyl)phenyl]methyl}oxolan-2-yl]methyl}pyrrolidine

• ChemBase ID: 471909
• Molecular Formular: C18H24F3NO2
• Molecular Mass: 343.3838696
• Monoisotopic Mass: 343.17591367
• SMILES: c1(C(F)(F)F)c(ccc(c1)C[C@H]1O[C@@H](CN2CCCC2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)C[C@@H]1CC[C@@H](O1)CN1CCCC1
• InChI: InChI=1S/C18H24F3NO2/c1-23-17-7-4-13(11-16(17)18(19,20)21)10-14-5-6-15(24-14)12-22-8-2-3-9-22/h4,7,11,14-15H,2-3,5-6,8-10,12H2,1H3/t14-,15+/m0/s1
• InChIKey: MZPFUQWUDYAEJB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2R,5S)-5-{[4-methoxy-3-(trifluoromethyl)phenyl]methyl}oxolan-2-yl]methyl}pyrrolidine
• IUPAC Traditional name: 1-{[(2R,5S)-5-{[4-methoxy-3-(trifluoromethyl)phenyl]methyl}oxolan-2-yl]methyl}pyrrolidine
• Synonyms: 1-({(2R*,5S*)-5-[4-methoxy-3-(trifluoromethyl)benzyl]tetrahydrofuran-2-yl}methyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46326023
• LogD (pH = 7.4): 1.8531349
• Log P: 3.8076346
• Molar Refractivity: 87.2585 cm^3
• Polarizability: 32.976753 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -3.9
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5