1-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 861013
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(cc(cc1)OC)OC)C1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H28N2O4/c1-25-17-8-7-14(18(12-17)26-2)9-10-21-20(24)15-11-19(23)22(13-15)16-5-3-4-6-16/h7-8,12,15-16H,3-6,9-11,13H2,1-2H3,(H,21,24)
• InChIKey: YWVFQDZEJUSARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.472099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4919457
• LogD (pH = 7.4): 1.4919459
• Log P: 1.4919459
• Molar Refractivity: 98.6666 cm^3
• Polarizability: 38.43637 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.15
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7