2-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1,3-diol

• ChemBase ID: 840574
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(c1c(O)cccc1O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1c(O)cccc1O
• InChI: InChI=1S/C16H22N2O3/c1-17-8-5-16(11-17)6-9-18(10-7-16)15(21)14-12(19)3-2-4-13(14)20/h2-4,19-20H,5-11H2,1H3
• InChIKey: JFRUALOIFFSVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1,3-diol
• IUPAC Traditional name: 2-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}benzene-1,3-diol
• Synonyms: 2-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]benzene-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.008226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89503026
• LogD (pH = 7.4): 0.55955625
• Log P: 0.9392556
• Molar Refractivity: 81.8272 cm^3
• Polarizability: 31.025183 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.27
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 1