methyl 2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 540555
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1(nc(oc1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C15H20N2O3/c1-10-3-4-11-6-17(7-12(11)5-10)8-14-16-13(9-20-14)15(18)19-2/h3,9,11-12H,4-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: KCYKUWCWYDVJAH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.60614145
• LogD (pH = 7.4): 1.1434379
• Log P: 1.5616219
• Molar Refractivity: 75.573 cm^3
• Polarizability: 28.998167 Å^3
• Polar Surface Area: 55.57 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: 2.32
• LOG S: -2.19
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4