2-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)-8-fluoroquinolin-4-ol

• ChemBase ID: 519116
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: C12(N(CCCN(C1)C)C)CCN(Cc1nc3c(c(c1)O)cccc3F)CC2
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C21H29FN4O/c1-24-9-4-10-25(2)21(15-24)7-11-26(12-8-21)14-16-13-19(27)17-5-3-6-18(22)20(17)23-16/h3,5-6,13H,4,7-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: XALVIGUHSOZFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)-8-fluoroquinolin-4-ol
• Synonyms: 2-[(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)methyl]-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.148386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4213572
• LogD (pH = 7.4): -0.58225876
• Log P: 1.39735
• Molar Refractivity: 106.4533 cm^3
• Polarizability: 42.42431 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: 2.91
• LOG S: -3.39
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 2