(4aS,8aR)-2-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)-decahydroisoquinoline

• ChemBase编号: 458884
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H23F3N4O/c21-20(22,23)17-7-3-4-14(10-17)11-27-13-18(24-25-27)19(28)26-9-8-15-5-1-2-6-16(15)12-26/h3-4,7,10,13,15-16H,1-2,5-6,8-9,11-12H2/t15-,16-/m0/s1
• InChIKey: VXGMXRAWBHRRRZ-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2341638
• LogD (pH = 7.4): 4.2341638
• Log P: 4.2341638
• 摩尔折射率: 110.9665 cm^3
• 极化性: 36.67308 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3