({5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine

• ChemBase ID: 352667
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C14H20N4O2/c1-17(2)9-12-15-16-13(20-12)14(19)18-7-10-5-3-4-6-11(10)8-18/h3-4,10-11H,5-9H2,1-2H3/t10-,11+
• InChIKey: TWEGTJQOCPAIMP-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• Synonyms: ({5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8959619
• LogD (pH = 7.4): -0.17992045
• Log P: -0.15598103
• Molar Refractivity: 78.2029 cm^3
• Polarizability: 28.40301 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: 0.63
• LOG S: -1.75
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3