N5-cyclooctyl-N3-(2-methoxyethyl)-4-oxo-N3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 820443
• Molecular Formular: C27H38N4O4
• Molecular Mass: 482.61502
• Monoisotopic Mass: 482.28930572
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C(C)C
• InChI: InChI=1S/C27H38N4O4/c1-20(2)31(15-16-35-3)27(34)24-19-30(17-22-13-9-10-14-28-22)18-23(25(24)32)26(33)29-21-11-7-5-4-6-8-12-21/h9-10,13-14,18-21H,4-8,11-12,15-17H2,1-3H3,(H,29,33)
• InChIKey: ZJQRDNYGDROEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclooctyl-N3-(2-methoxyethyl)-4-oxo-N3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-cyclooctyl-N3-isopropyl-N3-(2-methoxyethyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N'-cyclooctyl-N-isopropyl-N-(2-methoxyethyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0707655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.874127
• LogD (pH = 7.4): 2.891293
• Log P: 2.8915167
• Molar Refractivity: 135.7548 cm^3
• Polarizability: 52.3284 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -5.29
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7