N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 320911
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C19H24N4O3/c1-22-5-6-23-10-12(7-13(23)11-22)21-19(25)16-9-20-17-4-3-14(26-2)8-15(17)18(16)24/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,20,24)(H,21,25)/t12-,13-/m0/s1
• InChIKey: IDVUIRLRAZFBJK-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
• Synonyms: 6-methoxy-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.274024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8403394
• LogD (pH = 7.4): -0.19194284
• Log P: -0.005715385
• Molar Refractivity: 100.5811 cm^3
• Polarizability: 37.974854 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -2.77
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3