N-[2-(3-chlorophenyl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 395202
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc(Cl)ccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O2/c19-15-5-3-4-13(10-15)8-9-20-18(23)14-11-17(22)21(12-14)16-6-1-2-7-16/h3-5,10,14,16H,1-2,6-9,11-12H2,(H,20,23)
• InChIKey: XAOAOIOVUVFMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.411333
• Log P: 2.411333
• Molar Refractivity: 90.545 cm^3
• Polarizability: 35.26117 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.032181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4113328

供应商提供(Chembridge)

• Log P: 2.44
• LOG S: -3.73
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1