2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-3-fluoro-8-methylimidazo[1,2-a]pyridine

• ChemBase ID: 370023
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2C)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C16H19FN4O/c1-10-4-3-7-21-14(17)13(19-15(10)21)16(22)20-8-11-5-2-6-18-12(11)9-20/h3-4,7,11-12,18H,2,5-6,8-9H2,1H3/t11-,12+/m0/s1
• InChIKey: IRANOMZCANPKII-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-3-fluoro-8-methylimidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-3-fluoro-8-methylimidazo[1,2-a]pyridine
• Synonyms: 3-fluoro-8-methyl-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): -2.162836
• LogD (pH = 7.4): -1.1387432
• Log P: 1.0224375
• Molar Refractivity: 82.2251 cm^3
• Polarizability: 30.549337 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: 0.58
• LOG S: -1.9
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1