N-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 442630
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)CC(C(=O)NCc2ccc(C#N)cc2)C1)CCN(C)C
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)7-8-21-12-15(9-16(21)22)17(23)19-11-14-5-3-13(10-18)4-6-14/h3-6,15H,7-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: AAQNUOJWMRMGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-(4-cyanobenzyl)-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.53897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8160095
• LogD (pH = 7.4): -1.0606955
• Log P: 0.03866602
• Molar Refractivity: 88.3127 cm^3
• Polarizability: 33.790245 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -2.69
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 6