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

• ChemBase ID: 426802
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc2c(OCO2)cc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O4/c1-18(2,3)20-10-13(9-16(20)21)17(22)19-7-6-12-4-5-14-15(8-12)24-11-23-14/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,19,22)
• InChIKey: WGHXOERLEQZPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1297796
• LogD (pH = 7.4): 1.1297796
• Log P: 1.1297796
• Molar Refractivity: 88.8995 cm^3
• Polarizability: 34.76237 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: 1.44
• LOG S: -2.85
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5