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

• ChemBase ID: 372440
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1)cc(cc2)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C21H21FN4O/c22-17-6-3-14(4-7-17)19-13-25-11-16(5-8-20(25)24-19)21(27)26-10-15-2-1-9-23-18(15)12-26/h3-8,11,13,15,18,23H,1-2,9-10,12H2/t15-,18+/m0/s1
• InChIKey: IFTYGHZOOOJDRS-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 6-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
• Synonyms: 2-(4-fluorophenyl)-6-[(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): -1.1063433
• LogD (pH = 7.4): 0.103249714
• Log P: 2.2674773
• Molar Refractivity: 102.3656 cm^3
• Polarizability: 39.6752 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.25
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 2