1-[(4-phenyloxan-4-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase ID: 502194
• Molecular Formular: C26H31F3N2O2
• Molecular Mass: 460.5317496
• Monoisotopic Mass: 460.2337629
• SMILES: N1(CC2(c3ccccc3)CCOCC2)C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1CC1(CCOCC1)c1ccccc1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N2O2/c27-26(28,29)22-8-4-5-20(17-22)18-30-14-11-23-9-10-24(32)31(23)19-25(12-15-33-16-13-25)21-6-2-1-3-7-21/h1-8,17,23,30H,9-16,18-19H2
• InChIKey: VBSTUKQSXGCMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-phenyloxan-4-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-phenyloxan-4-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• Synonyms: 1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7606916
• LogD (pH = 7.4): 1.8467236
• Log P: 3.9353034
• Molar Refractivity: 122.7875 cm^3
• Polarizability: 46.778053 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -5.02
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8