(4aS,8aR)-2-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-decahydroisoquinoline

• ChemBase ID: 712697
• Molecular Formular: C20H24F3N3O
• Molecular Mass: 379.4192696
• Monoisotopic Mass: 379.18714706
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CC[C@H]2[C@H](C1)CCCC2)(F)F
• InChI: InChI=1S/C20H24F3N3O/c21-20(22,23)17-7-3-4-14(10-17)11-18-24-19(27-25-18)13-26-9-8-15-5-1-2-6-16(15)12-26/h3-4,7,10,15-16H,1-2,5-6,8-9,11-13H2/t15-,16-/m0/s1
• InChIKey: FZJJHIDVOMRPBU-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7440693
• LogD (pH = 7.4): 4.4585333
• Log P: 4.9426327
• Molar Refractivity: 98.4258 cm^3
• Polarizability: 36.314816 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.9
• LOG S: -4.95
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4