5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 417179
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(cc(cc1C)C)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-10-16(2)20(17(3)11-15)6-9-24-22(27)19-12-21(26)25(14-19)13-18-4-7-23-8-5-18/h4-5,7-8,10-11,19H,6,9,12-14H2,1-3H3,(H,24,27)
• InChIKey: CTNRLEQNFWFOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: N-(2-mesitylethyl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.664765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3900476
• LogD (pH = 7.4): 2.4980319
• Log P: 2.4996514
• Molar Refractivity: 106.9063 cm^3
• Polarizability: 40.732258 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.22
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6