2-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase ID: 395373
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O4/c25-18-9-8-17(15-6-2-1-3-7-15)23-24(18)13-12-22-20(27)16-14-19(26)28-21(16)10-4-5-11-21/h1-3,6-9,16H,4-5,10-14H2,(H,22,27)
• InChIKey: VQUZTXMZZAMLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC Traditional name: 2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• Synonyms: 2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-1-oxaspiro[4.4]nonane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3315525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6354408
• LogD (pH = 7.4): 1.635441
• Log P: 1.6354411
• Molar Refractivity: 103.0468 cm^3
• Polarizability: 39.452114 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -3.43
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 5