N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 580587
• Molecular Formular: C18H22ClFN2O2
• Molecular Mass: 352.8308832
• Monoisotopic Mass: 352.13538385
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(Cl)cccc1F)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H22ClFN2O2/c19-15-6-3-7-16(20)14(15)8-9-21-18(24)12-10-17(23)22(11-12)13-4-1-2-5-13/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,21,24)
• InChIKey: QRTMXWXFYDARHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.554035
• LogD (pH = 7.4): 2.554035
• Log P: 2.554035
• Molar Refractivity: 90.7614 cm^3
• Polarizability: 34.983185 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.05
• LOG S: -3.52
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5