N-benzyl-1-ethyl-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 348488
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C1(C(=O)N(Cc2nc(ccc2)C)Cc2ccccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1cccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-3-23-14-18(12-20(23)25)21(26)24(13-17-9-5-4-6-10-17)15-19-11-7-8-16(2)22-19/h4-11,18H,3,12-15H2,1-2H3
• InChIKey: LZPGAQNGWQQBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-ethyl-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-ethyl-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-benzyl-1-ethyl-N-[(6-methyl-2-pyridinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3790177
• LogD (pH = 7.4): 1.4628681
• Log P: 1.4640521
• Molar Refractivity: 100.7423 cm^3
• Polarizability: 39.044994 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -1.73
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6