3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase ID: 688242
• Molecular Formular: C15H20F3N3O3
• Molecular Mass: 347.3328096
• Monoisotopic Mass: 347.14567618
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1c(OC(F)(F)F)cccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C15H20F3N3O3/c1-3-23-13-9-21(2)8-11(13)20-14(22)19-10-6-4-5-7-12(10)24-15(16,17)18/h4-7,11,13H,3,8-9H2,1-2H3,(H2,19,20,22)/t11-,13-/m0/s1
• InChIKey: BSDKVCMJOVTSBS-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(trifluoromethoxy)phenyl]urea
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-[2-(trifluoromethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.784811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6496147
• LogD (pH = 7.4): 2.3481622
• Log P: 2.8086843
• Molar Refractivity: 78.7473 cm^3
• Polarizability: 30.799976 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.71
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6