N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]quinoline-3-carboxamide

• ChemBase ID: 641225
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N12[C@@H](C[C@H](NC(=O)c3cc4c(nc3)cccc4)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C18H22N4O/c1-21-6-7-22-11-15(9-16(22)12-21)20-18(23)14-8-13-4-2-3-5-17(13)19-10-14/h2-5,8,10,15-16H,6-7,9,11-12H2,1H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: FTEVOSTYVDOGAG-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]quinoline-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]quinoline-3-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.342849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8780205
• LogD (pH = 7.4): -0.14469856
• Log P: 1.0789498
• Molar Refractivity: 90.2604 cm^3
• Polarizability: 36.126774 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -1.92
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2