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

• ChemBase ID: 338761
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: n1c(oc(n1)CN1C[C@@H]2[C@H](C1)CC=CC2)C(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C14H21N3O/c1-10(2)14-16-15-13(18-14)9-17-7-11-5-3-4-6-12(11)8-17/h3-4,10-12H,5-9H2,1-2H3/t11-,12+
• InChIKey: GNPPKSZGQQFKOI-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.97137463
• LogD (pH = 7.4): 0.796793
• Log P: 1.5350685
• Molar Refractivity: 73.496 cm^3
• Polarizability: 27.280588 Å^3
• Polar Surface Area: 42.16 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: 2.6
• LOG S: -2.22
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3