2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-6-methylquinolin-4-ol

• ChemBase ID: 747000
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1nc3c(c(c1)O)cc(cc3)C)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C21H30N4O/c1-16-4-5-19-18(12-16)20(26)13-17(22-19)14-25-8-6-21(7-9-25)15-23(2)10-11-24(21)3/h4-5,12-13H,6-11,14-15H2,1-3H3,(H,22,26)
• InChIKey: CAKPGMUWPQEAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-6-methylquinolin-4-ol
• Synonyms: 2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.429777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2805703
• LogD (pH = 7.4): -0.18166043
• Log P: 1.8182044
• Molar Refractivity: 106.4127 cm^3
• Polarizability: 42.739777 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -2.88
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 2