2-[(2E)-but-2-en-1-yl]-5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3,4-oxadiazole

• ChemBase ID: 483302
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C14H20N4O2/c1-2-3-6-12-15-16-13(20-12)14(19)18-9-8-17-7-4-5-11(17)10-18/h2-3,11H,4-10H2,1H3/b3-2+
• InChIKey: LTKYDKBRQOILFR-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-but-2-en-1-yl]-5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[(2E)-but-2-en-1-yl]-5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,3,4-oxadiazole
• Synonyms: 2-({5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazol-2-yl}carbonyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.253489
• LogD (pH = 7.4): -0.4822215
• Log P: 0.29372323
• Molar Refractivity: 77.9801 cm^3
• Polarizability: 28.403675 Å^3
• Polar Surface Area: 62.47 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: 0.8
• LOG S: -1.9
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3