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

• ChemBase ID: 385088
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)c2nnccc2)C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C17H24N4O2/c1-2-3-10-21-15-8-11-20(12-13(15)6-7-16(21)22)17(23)14-5-4-9-18-19-14/h4-5,9,13,15H,2-3,6-8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: KLXOMFRKMMTNTK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30880848
• LogD (pH = 7.4): 0.30881047
• Log P: 0.3088105
• Molar Refractivity: 88.5002 cm^3
• Polarizability: 33.258404 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -2.89
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4