2-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase ID: 352249
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: [C@]12(CN(Cc3nc4c(c(c3)O)cc(cc4)F)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H24FN3O2/c20-13-2-3-16-15(8-13)17(25)9-14(22-16)10-23-7-4-18-19(11-23,12-24)5-1-6-21-18/h2-3,8-9,18,21,24H,1,4-7,10-12H2,(H,22,25)/t18-,19-/m1/s1
• InChIKey: BKLRFGOWVZQQOB-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]methyl}-6-fluoroquinolin-4-ol
• Synonyms: 6-fluoro-2-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.635365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2569027
• LogD (pH = 7.4): -1.1162452
• Log P: 0.7715209
• Molar Refractivity: 93.7569 cm^3
• Polarizability: 37.820545 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.82
• LOG S: -2.27
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3