6-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 752714
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(=O)n(n1)C)O
• InChI: InChI=1S/C16H23N3O5/c1-18-14(22)3-2-11(17-18)15(23)19-6-4-16(5-7-19)12(21)10-13(16)24-9-8-20/h2-3,12-13,20-21H,4-10H2,1H3/t12-,13+/m1/s1
• InChIKey: CSFLXEWWWRDCFX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methylpyridazin-3-one
• Synonyms: 6-{[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]carbonyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6363345
• LogD (pH = 7.4): -1.6363344
• Log P: -1.6363344
• Molar Refractivity: 86.74 cm^3
• Polarizability: 32.97312 Å^3
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.79
• LOG S: -0.59
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 4