5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-cyclooctyl-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 760062
• Molecular Formular: C27H34N4O3
• Molecular Mass: 462.58386
• Monoisotopic Mass: 462.26309097
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N1CC2CC1CC2)NC1CCCCCCC1
• InChI: InChI=1S/C27H34N4O3/c32-25-23(26(33)29-20-8-4-2-1-3-5-9-20)17-30(16-21-10-6-7-13-28-21)18-24(25)27(34)31-15-19-11-12-22(31)14-19/h6-7,10,13,17-20,22H,1-5,8-9,11-12,14-16H2,(H,29,33)
• InChIKey: SIJGRYXXAMJXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-cyclooctyl-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-cyclooctyl-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N-cyclooctyl-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9492922
• LogD (pH = 7.4): 2.9664586
• Log P: 2.9666824
• Molar Refractivity: 130.0961 cm^3
• Polarizability: 50.175117 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -6.21
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5