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

• ChemBase ID: 854993
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1ncccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCc1ccccn1
• InChI: InChI=1S/C27H36N4O4/c32-25-23(26(33)29-15-13-20-9-6-7-14-28-20)18-31(17-22-12-8-16-35-22)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: WJTLHHICLFOFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7689
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5530376
• LogD (pH = 7.4): 2.59645
• Log P: 2.597035
• Molar Refractivity: 133.6013 cm^3
• Polarizability: 51.606064 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -6.86
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8