N-cyclooctyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 702981
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O4/c1-19-14-31(15-20(2)35-19)27(34)24-18-30(16-22-12-8-9-13-28-22)17-23(25(24)32)26(33)29-21-10-6-4-3-5-7-11-21/h8-9,12-13,17-21H,3-7,10-11,14-16H2,1-2H3,(H,29,33)/t19-,20+
• InChIKey: BILWJJZURNZOPC-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclooctyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-cyclooctyl-5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103249
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7623687
• LogD (pH = 7.4): 2.779535
• Log P: 2.7797587
• Molar Refractivity: 133.456 cm^3
• Polarizability: 51.60448 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -6.29
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5