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

• ChemBase ID: 407273
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: n1c(onc1CCC(C)C)CN1CC2N(CC1)CCC2
• Canonical SMILES: CC(CCc1noc(n1)CN1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C15H26N4O/c1-12(2)5-6-14-16-15(20-17-14)11-18-8-9-19-7-3-4-13(19)10-18/h12-13H,3-11H2,1-2H3
• InChIKey: UEIFNKNYWXDPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-3-(3-methylbutyl)-1,2,4-oxadiazole
• Synonyms: 2-{[3-(3-methylbutyl)-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): -0.8331124
• LogD (pH = 7.4): 0.80021
• Log P: 2.464508
• Molar Refractivity: 80.807 cm^3
• Polarizability: 30.891312 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -0.45
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4