1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 448217
• Molecular Formular: C24H31FN2O4
• Molecular Mass: 430.5123432
• Monoisotopic Mass: 430.2267857
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(CCNCCOc3ccc(cc3)F)CCC2=O)ccc1OC
• InChI: InChI=1S/C24H31FN2O4/c1-29-22-9-3-18(17-23(22)30-2)12-15-27-20(6-10-24(27)28)11-13-26-14-16-31-21-7-4-19(25)5-8-21/h3-5,7-9,17,20,26H,6,10-16H2,1-2H3
• InChIKey: CCCCFSKYBYJDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2892807
• LogD (pH = 7.4): 0.80424494
• Log P: 2.8839335
• Molar Refractivity: 117.4772 cm^3
• Polarizability: 45.72287 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -3.3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10