2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine

• ChemBase ID: 458089
• Molecular Formular: C14H14ClFN4O
• Molecular Mass: 308.7385632
• Monoisotopic Mass: 308.08401699
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C14H14ClFN4O/c15-9-1-2-11-18-12(13(16)20(11)7-9)14(21)19-4-3-8-5-17-6-10(8)19/h1-2,7-8,10,17H,3-6H2/t8-,10+/m0/s1
• InChIKey: XWVPLWFZQFNJEG-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine
• Synonyms: 6-chloro-3-fluoro-2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.565595
• LogD (pH = 7.4): -2.1797771
• Log P: 0.6684921
• Molar Refractivity: 77.3877 cm^3
• Polarizability: 28.907324 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: 0.08
• LOG S: -2.83
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1