methyl 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 524692
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(nc(oc1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-26-20(24)17-14-27-19(22-17)13-23-12-11-21(25,15-7-3-2-4-8-15)16-9-5-6-10-18(16)23/h2-4,7-8,14,16,18,25H,5-6,9-13H2,1H3/t16-,18-,21+/m0/s1
• InChIKey: LNEZLCTWVIRAIJ-DJPFJPOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67253405
• LogD (pH = 7.4): 2.3184042
• Log P: 2.484593
• Molar Refractivity: 100.6749 cm^3
• Polarizability: 39.44146 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -2.64
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5