4-{2-azaspiro[4.4]nonane-2-carbonyl}-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 650104
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(C(=O)N2CC3(CC2)CCCC3)c(c(nc2c1cc(cc2)C)c1c[nH]nc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCC3(C1)CCCC3)c(c(n2)c1c[nH]nc1)C
• InChI: InChI=1S/C23H26N4O/c1-15-5-6-19-18(11-15)20(16(2)21(26-19)17-12-24-25-13-17)22(28)27-10-9-23(14-27)7-3-4-8-23/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H,24,25)
• InChIKey: GKDNSFDWQVGYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-azaspiro[4.4]nonane-2-carbonyl}-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-{2-azaspiro[4.4]nonane-2-carbonyl}-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 4-(2-azaspiro[4.4]non-2-ylcarbonyl)-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3670053
• LogD (pH = 7.4): 4.367172
• Log P: 4.367178
• Molar Refractivity: 111.1956 cm^3
• Polarizability: 44.39536 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -5.37
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2