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

• ChemBase ID: 405764
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(c(OC)ccc1)OC)C1CCCC1
• Canonical SMILES: COc1c(CCNC(=O)C2CC(=O)N(C2)C2CCCC2)cccc1OC
• InChI: InChI=1S/C20H28N2O4/c1-25-17-9-5-6-14(19(17)26-2)10-11-21-20(24)15-12-18(23)22(13-15)16-7-3-4-8-16/h5-6,9,15-16H,3-4,7-8,10-13H2,1-2H3,(H,21,24)
• InChIKey: HELSIVKEQFDHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482964
• 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: 38.437874 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: 1.58
• LOG S: -3.18
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7