(4aS,8aR)-2-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-decahydroisoquinoline

• ChemBase ID: 345589
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2[C@H](CC1)CCCC2)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CC[C@H]2[C@H](C1)CCCC2)c1ccccc1C
• InChI: InChI=1S/C21H28N2O/c1-15-7-3-6-10-19(15)21-22-20(16(2)24-21)14-23-12-11-17-8-4-5-9-18(17)13-23/h3,6-7,10,17-18H,4-5,8-9,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: DXLNSMKXFNHEQG-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5952127
• LogD (pH = 7.4): 3.307486
• Log P: 4.6035285
• Molar Refractivity: 108.6424 cm^3
• Polarizability: 38.62576 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.8
• LOG S: -4.26
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3