5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 829299
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(nc(on1)CN1CC2N(CC1)CCC2)c1sccc1
• Canonical SMILES: C1CN2C(C1)CN(CC2)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C14H18N4OS/c1-3-11-9-17(6-7-18(11)5-1)10-13-15-14(16-19-13)12-4-2-8-20-12/h2,4,8,11H,1,3,5-7,9-10H2
• InChIKey: YFXLVGCCGRCHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole
• Synonyms: 2-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1431633
• LogD (pH = 7.4): 0.49351168
• Log P: 2.1500993
• Molar Refractivity: 90.1061 cm^3
• Polarizability: 30.726212 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -0.44
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3