(4aS,8aR)-2-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-decahydroisoquinoline

• ChemBase ID: 783947
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C21H24N2O5/c24-21(23-8-7-14-3-1-2-4-15(14)10-23)17-11-26-20(22-17)12-25-16-5-6-18-19(9-16)28-13-27-18/h5-6,9,11,14-15H,1-4,7-8,10,12-13H2/t14-,15-/m0/s1
• InChIKey: JFFBZHZIOVDUOB-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.789951
• LogD (pH = 7.4): 2.789951
• Log P: 2.789951
• Molar Refractivity: 99.9989 cm^3
• Polarizability: 38.900143 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.63
• LOG S: -3.37
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4