N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 357790
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N2O4/c20-16-8-12(9-19(16)13-2-3-13)17(21)18-6-5-11-1-4-14-15(7-11)23-10-22-14/h1,4,7,12-13H,2-3,5-6,8-10H2,(H,18,21)
• InChIKey: KIHINRYGRUEFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1949415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54138446
• LogD (pH = 7.4): 0.5413845
• Log P: 0.5413845
• Molar Refractivity: 82.3051 cm^3
• Polarizability: 32.210476 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.0
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5