(3aR,7aS)-2-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 736284
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(nnc(o1)CCC)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C14H19N3O2/c1-2-5-12-15-16-13(19-12)14(18)17-8-10-6-3-4-7-11(10)9-17/h3-4,10-11H,2,5-9H2,1H3/t10-,11+
• InChIKey: LVJUPEWCOLULFD-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.097625
• LogD (pH = 7.4): 1.097625
• Log P: 1.097625
• Molar Refractivity: 74.0018 cm^3
• Polarizability: 26.80135 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -2.56
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3