5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclohexyl-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 456070
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CC[C@H]2[C@H](C1)CCCC2)C1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-24-22(28)19-14-26(18-9-3-2-4-10-18)15-20(21(19)27)23(29)25-12-11-16-7-5-6-8-17(16)13-25/h14-18H,2-13H2,1H3,(H,24,28)/t16-,17-/m0/s1
• InChIKey: OJHRNIMNWGRZQE-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclohexyl-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1-cyclohexyl-N-methyl-4-oxopyridine-3-carboxamide
• Synonyms: 1-cyclohexyl-N-methyl-5-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6154678
• LogD (pH = 7.4): 2.6154687
• Log P: 2.6154687
• Molar Refractivity: 112.9704 cm^3
• Polarizability: 43.32698 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -5.99
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3