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

• ChemBase编号: 712697
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7440693
• LogD (pH = 7.4): 4.4585333
• Log P: 4.9426327
• 摩尔折射率: 98.4258 cm^3
• 极化性: 36.314816 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.95
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4