(4aS,8aR)-1-(3-methylbutyl)-6-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 403668
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]c(=O)cc3)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)7-10-22-15-8-9-21(11-13(15)3-6-17(22)24)18(25)14-4-5-16(23)20-19-14/h4-5,12-13,15H,3,6-11H2,1-2H3,(H,20,23)/t13-,15+/m0/s1
• InChIKey: VIIVSWPBEMQKOB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methylbutyl)-6-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methylbutyl)-6-(6-oxo-1H-pyridazine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methylbutyl)-6-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43926445
• LogD (pH = 7.4): 0.4373506
• Log P: 0.43928945
• Molar Refractivity: 94.6325 cm^3
• Polarizability: 35.851376 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.09
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4