9-(6-methylpyridazin-3-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 637900
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: N1(c2nnc(cc2)C)CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H21N3O2/c1-11-4-5-13(16-15-11)17-8-6-14(7-9-17)12(18)3-2-10-19-14/h4-5,12,18H,2-3,6-10H2,1H3
• InChIKey: UJNZLEQJTJMVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-methylpyridazin-3-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(6-methylpyridazin-3-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-(6-methylpyridazin-3-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23639259
• LogD (pH = 7.4): 0.26965126
• Log P: 0.27009234
• Molar Refractivity: 74.9666 cm^3
• Polarizability: 27.892256 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -1.33
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1