N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-[(3S)-2-oxoazepan-3-yl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 523088
• Molecular Formular: C23H34N4O4
• Molecular Mass: 430.54046
• Monoisotopic Mass: 430.25800559
• SMILES: c1(c(=O)c(C(=O)NC2CCCCC2)cn(c1)CC(C)C)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCCCC2)c(=O)c(c1)C(=O)N[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C23H34N4O4/c1-15(2)12-27-13-17(21(29)25-16-8-4-3-5-9-16)20(28)18(14-27)22(30)26-19-10-6-7-11-24-23(19)31/h13-16,19H,3-12H2,1-2H3,(H,24,31)(H,25,29)(H,26,30)/t19-/m0/s1
• InChIKey: CNCDRGGPTHZEKS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-[(3S)-2-oxoazepan-3-yl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-[(3S)-2-oxoazepan-3-yl]pyridine-3,5-dicarboxamide
• Synonyms: N-cyclohexyl-1-isobutyl-4-oxo-N'-[(3S)-2-oxo-3-azepanyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5106
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.665365
• LogD (pH = 7.4): 1.6653626
• Log P: 1.6653656
• Molar Refractivity: 117.9467 cm^3
• Polarizability: 45.29263 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.03
• LOG S: -4.5
• Polar Surface Area: 109.3 Å^2
• Rotatable Bonds: 5