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

• ChemBase ID: 777044
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C14H18N2O2/c1-2-12-13(15-9-18-12)14(17)16-7-10-5-3-4-6-11(10)8-16/h3-4,9-11H,2,5-8H2,1H3/t10-,11+
• InChIKey: DVKMEJNIVREGLG-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5202966
• LogD (pH = 7.4): 1.5202966
• Log P: 1.5202966
• Molar Refractivity: 69.9415 cm^3
• Polarizability: 25.806599 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.04
• LOG S: -1.89
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2