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

• ChemBase ID: 788099
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: n1c(onc1CCOC)CN1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C14H21N3O2/c1-18-7-6-13-15-14(19-16-13)10-17-8-11-4-2-3-5-12(11)9-17/h2-3,11-12H,4-10H2,1H3/t11-,12+
• InChIKey: UTGVNFLJYGSBPE-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.96271545
• LogD (pH = 7.4): 0.81947243
• Log P: 1.573694
• Molar Refractivity: 75.3216 cm^3
• Polarizability: 27.987288 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.73
• LOG S: -1.59
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5