N3-benzyl-N5-(1-benzylpyrrolidin-3-yl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 775429
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-20(2)32-18-24(27(34)29-15-21-9-5-3-6-10-21)26(33)25(19-32)28(35)30-23-13-14-31(17-23)16-22-11-7-4-8-12-22/h3-12,18-20,23H,13-17H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: FDJPYOZCTALPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N5-(1-benzylpyrrolidin-3-yl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N5-(1-benzylpyrrolidin-3-yl)-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-N'-(1-benzyl-3-pyrrolidinyl)-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7891233
• LogD (pH = 7.4): 2.4555044
• Log P: 2.8539283
• Molar Refractivity: 137.4758 cm^3
• Polarizability: 52.59625 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -6.3
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 7