2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-3-fluoroimidazo[1,2-a]pyridine

• ChemBase ID: 861127
• Molecular Formular: C15H17FN4O
• Molecular Mass: 288.3200832
• Monoisotopic Mass: 288.1386394
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C15H17FN4O/c16-14-13(18-12-5-1-2-7-20(12)14)15(21)19-8-10-4-3-6-17-11(10)9-19/h1-2,5,7,10-11,17H,3-4,6,8-9H2/t10-,11+/m0/s1
• InChIKey: GNEOYYSMOHXWAI-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-3-fluoroimidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-3-fluoroimidazo[1,2-a]pyridine
• Synonyms: 3-fluoro-2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylcarbonyl]imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6761975
• LogD (pH = 7.4): -1.6521637
• Log P: 0.50901604
• Molar Refractivity: 77.1839 cm^3
• Polarizability: 28.792463 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.12
• LOG S: -2.72
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1