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

• ChemBase ID: 530905
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O3/c1-2-28-26(33)23-18-31(16-21-11-7-4-8-12-21)19-24(25(23)32)27(34)29-22-13-14-30(17-22)15-20-9-5-3-6-10-20/h3-12,18-19,22H,2,13-17H2,1H3,(H,28,33)(H,29,34)
• InChIKey: MCLSBGQBUFBSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.940183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3725482
• LogD (pH = 7.4): 2.0389295
• Log P: 2.4373531
• Molar Refractivity: 133.057 cm^3
• Polarizability: 50.75375 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: 1.58
• LOG S: -5.75
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 7