N3-cyclooctyl-4-oxo-N5-(oxolan-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 711781
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCC1OCCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCC1CCCO1)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O4/c32-25-23(26(33)29-17-22-12-8-16-35-22)18-31(15-13-20-9-6-7-14-28-20)19-24(25)27(34)30-21-10-4-2-1-3-5-11-21/h6-7,9,14,18-19,21-22H,1-5,8,10-13,15-17H2,(H,29,33)(H,30,34)
• InChIKey: IUXNWBOGDQILKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-4-oxo-N5-(oxolan-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-4-oxo-N5-(oxolan-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-4-oxo-1-[2-(2-pyridinyl)ethyl]-N'-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.662008
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.564604
• LogD (pH = 7.4): 2.59661
• Log P: 2.597035
• Molar Refractivity: 133.6013 cm^3
• Polarizability: 51.531525 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -6.82