5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine

• ChemBase ID: 671954
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(noc1c1cnc(N2CC3N(CC2)CCC3)cc1)C1CC1
• Canonical SMILES: C1CC2N(C1)CCN(C2)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H21N5O/c1-2-14-11-22(9-8-21(14)7-1)15-6-5-13(10-18-15)17-19-16(20-23-17)12-3-4-12/h5-6,10,12,14H,1-4,7-9,11H2
• InChIKey: MALQVTVHPWYMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine
• IUPAC Traditional name: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyridine
• Synonyms: 2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -3.14
• Polar Surface Area: 58.29 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29734117
• LogD (pH = 7.4): 1.3896902
• Log P: 2.9303143
• Molar Refractivity: 99.6458 cm^3
• Polarizability: 33.635258 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3