2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-ylmethyl]-6-fluoroquinolin-4-ol

• ChemBase ID: 827354
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: N1(C[C@H]2[C@@H](C1)NCCC2)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C17H20FN3O/c18-12-3-4-15-14(6-12)17(22)7-13(20-15)9-21-8-11-2-1-5-19-16(11)10-21/h3-4,6-7,11,16,19H,1-2,5,8-10H2,(H,20,22)/t11-,16+/m0/s1
• InChIKey: LGMXZNASVNLSTB-MEDUHNTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-ylmethyl]-6-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl]-6-fluoroquinolin-4-ol
• Synonyms: 6-fluoro-2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylmethyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2845383
• LogD (pH = 7.4): -0.3916929
• Log P: 1.4977299
• Molar Refractivity: 82.7739 cm^3
• Polarizability: 33.51875 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -2.46
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2