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

• ChemBase ID: 342886
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: n1c(noc1COC)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COCc1onc(n1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C14H21N3O2/c1-10-3-4-11-6-17(7-12(11)5-10)8-13-15-14(9-18-2)19-16-13/h3,11-12H,4-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: PTJXJCPLBACORA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.112529874
• LogD (pH = 7.4): 1.3944474
• Log P: 1.6176013
• Molar Refractivity: 74.9042 cm^3
• Polarizability: 28.062449 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -1.95
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4