N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 410204
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-25-9-10-26-13-18(11-19(26)14-25)23-22(28)17-7-8-21-24-20(15-27(21)12-17)16-5-3-2-4-6-16/h2-8,12,15,18-19H,9-11,13-14H2,1H3,(H,23,28)/t18-,19-/m0/s1
• InChIKey: ZKVLIBUDJDFMNS-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4098619
• LogD (pH = 7.4): 0.48454416
• Log P: 1.7406745
• Molar Refractivity: 110.9817 cm^3
• Polarizability: 43.42134 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -3.0
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 3