2-ethyl-8-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 828403
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cn2nc(C)ccc2=O)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-3-20-12-18(9-7-15(20)23)8-4-10-21(13-18)17(25)11-22-16(24)6-5-14(2)19-22/h5-6H,3-4,7-13H2,1-2H3
• InChIKey: SJAZAPOKDOURJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[(3-methyl-6-oxo-1(6H)-pyridazinyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6097765
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.55757016
• LogD (pH = 7.4): -0.55757
• Log P: -0.55757
• Molar Refractivity: 94.791 cm^3
• Polarizability: 35.851376 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.5
• LOG S: -2.61
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3