N3-(1-benzylpyrrolidin-3-yl)-N5-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 319324
• Molecular Formular: C28H36N4O3
• Molecular Mass: 476.61044
• Monoisotopic Mass: 476.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O3/c33-26-24(27(34)29-15-20-7-3-1-4-8-20)18-32(23-11-12-23)19-25(26)28(35)30-22-13-14-31(17-22)16-21-9-5-2-6-10-21/h2,5-6,9-10,18-20,22-23H,1,3-4,7-8,11-17H2,(H,29,34)(H,30,35)
• InChIKey: QMPQMVIZTKTTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.901413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8711148
• LogD (pH = 7.4): 2.5374959
• Log P: 2.93592
• Molar Refractivity: 136.652 cm^3
• Polarizability: 52.595654 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: 2.49
• LOG S: -6.53
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 8