3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-5-(propan-2-yl)-1,2,4-oxadiazole dihydrochloride

• ChemBase ID: 263757
• Molecular Formular: C12H22Cl2N4O
• Molecular Mass: 309.23528
• Monoisotopic Mass: 308.1170667
• SMILES: n1c(noc1C(C)C)CN1CC2C(C1)CNC2.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)CN1CC2C(C1)CNC2)C.Cl.Cl
• InChI: InChI=1S/C12H20N4O.2ClH/c1-8(2)12-14-11(15-17-12)7-16-5-9-3-13-4-10(9)6-16;;/h8-10,13H,3-7H2,1-2H3;2*1H
• InChIKey: CJVQVCIVARCPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-5-(propan-2-yl)-1,2,4-oxadiazole dihydrochloride
• IUPAC Traditional name: 3-{hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl}-5-isopropyl-1,2,4-oxadiazole dihydrochloride
• Synonyms: 3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-5-(propan-2-yl)-1,2,4-oxadiazole dihydrochloride

Database IDs

• MDL Number: MFCD18483148
• PubChem SID: 164319667
• PubChem CID: 54592523

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6898735
• LogD (pH = 7.4): -2.4663863
• Log P: 0.8072642
• Molar Refractivity: 66.6844 cm^3
• Polarizability: 25.375473 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.363

Product Information

• Purity: 95%