N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 434604
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2C)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H17N5O3/c1-9-3-2-4-20-8-11(19-14(9)20)15(23)18-10-5-12-16(24)17-6-13(22)21(12)7-10/h2-4,8,10,12H,5-7H2,1H3,(H,17,24)(H,18,23)/t10-,12+/m1/s1
• InChIKey: LRICIAXWFPEZMB-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.900509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2732742
• LogD (pH = 7.4): -1.265345
• Log P: -1.2651197
• Molar Refractivity: 85.4273 cm^3
• Polarizability: 31.842443 Å^3
• Polar Surface Area: 95.81 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: 0.51
• LOG S: -2.02
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 2