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

• ChemBase ID: 545106
• Molecular Formular: C20H25FN2O
• Molecular Mass: 328.4237032
• Monoisotopic Mass: 328.19509165
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN1CC[C@H]2[C@H](C1)CCCC2)C
• InChI: InChI=1S/C20H25FN2O/c1-14-19(22-20(24-14)16-6-8-18(21)9-7-16)13-23-11-10-15-4-2-3-5-17(15)12-23/h6-9,15,17H,2-5,10-13H2,1H3/t15-,17-/m0/s1
• InChIKey: XGRAWCOJNHDWHT-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2473146
• LogD (pH = 7.4): 2.9680874
• Log P: 4.232809
• Molar Refractivity: 103.8176 cm^3
• Polarizability: 36.476143 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: 4.76
• LOG S: -4.5
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3