2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-8-fluoroquinolin-4-ol

• ChemBase ID: 416056
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H20FN3O/c1-20-6-5-11-8-21(10-15(11)20)9-12-7-16(22)13-3-2-4-14(18)17(13)19-12/h2-4,7,11,15H,5-6,8-10H2,1H3,(H,19,22)/t11-,15+/m0/s1
• InChIKey: IUPRZTBNONXJQI-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-8-fluoroquinolin-4-ol
• Synonyms: 8-fluoro-2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.070484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3388293
• LogD (pH = 7.4): 0.14344765
• Log P: 1.5837821
• Molar Refractivity: 83.4676 cm^3
• Polarizability: 33.52498 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -1.87
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2