(4aS,8aR)-1-(3-methoxypropyl)-6-(pyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 732697
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3nnccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C17H24N4O3/c1-24-11-3-9-21-15-7-10-20(12-13(15)5-6-16(21)22)17(23)14-4-2-8-18-19-14/h2,4,8,13,15H,3,5-7,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: OFVNSHOTIZLCBR-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-(pyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-(pyridazine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(pyridazin-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0021063
• LogD (pH = 7.4): -1.0021043
• Log P: -1.0021043
• Molar Refractivity: 90.5355 cm^3
• Polarizability: 33.98078 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.29
• LOG S: -1.83
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5