N-(3-methoxypropyl)-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 411733
• Molecular Formular: C15H23N7O2
• Molecular Mass: 333.38882
• Monoisotopic Mass: 333.19132301
• SMILES: n1c2c(nc(c1N1CC3N(CC1)CCC3)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN2C(C1)CCC2
• InChI: InChI=1S/C15H23N7O2/c1-23-9-3-5-16-14-15(18-13-12(17-14)19-24-20-13)22-8-7-21-6-2-4-11(21)10-22/h11H,2-10H2,1H3,(H,16,17,19)
• InChIKey: QCNLAUCFVKEQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-N-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.229765
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.4587145
• LogD (pH = 7.4): -0.7860225
• Log P: 0.63333815
• Molar Refractivity: 95.3862 cm^3
• Polarizability: 33.242996 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.29
• LOG S: -2.33
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 5