7-chloro-3-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}quinolin-4-ol

• ChemBase ID: 789601
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: c1(C(=O)N2CCC3(N(CCN(C3)C)C)CC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1cnc2c(c1O)ccc(c2)Cl)C
• InChI: InChI=1S/C20H25ClN4O2/c1-23-9-10-24(2)20(13-23)5-7-25(8-6-20)19(27)16-12-22-17-11-14(21)3-4-15(17)18(16)26/h3-4,11-12H,5-10,13H2,1-2H3,(H,22,26)
• InChIKey: IALOGXGIRZHSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}quinolin-4-ol
• IUPAC Traditional name: 7-chloro-3-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}quinolin-4-ol
• Synonyms: 7-chloro-3-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96912605
• LogD (pH = 7.4): 0.661972
• Log P: 1.6041745
• Molar Refractivity: 107.0276 cm^3
• Polarizability: 42.260838 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -4.49
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 1