N3-cyclooctyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 477093
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1nc(ccc1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O4/c1-19-9-7-12-21(29-19)15-28-26(33)23-17-31(16-22-13-8-14-35-22)18-24(25(23)32)27(34)30-20-10-5-3-2-4-6-11-20/h7,9,12,17-18,20,22H,2-6,8,10-11,13-16H2,1H3,(H,28,33)(H,30,34)
• InChIKey: ZYOUTJJITXROBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-[(6-methyl-2-pyridinyl)methyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4649725
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.405044
• LogD (pH = 7.4): 2.490188
• Log P: 2.4913924
• Molar Refractivity: 133.4934 cm^3
• Polarizability: 51.529278 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -6.51
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7