(4aS,8aS)-2-{[3-(trifluoromethyl)phenyl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 526816
• 分子式: C17H22F3NO
• 平均质量: 313.3578896
• 单一同位素质量: 313.16534899
• SMILES: C(c1cc(CN2C[C@H]3[C@](CC2)(O)CCCC3)ccc1)(F)(F)F
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO/c18-17(19,20)14-6-3-4-13(10-14)11-21-9-8-16(22)7-2-1-5-15(16)12-21/h3-4,6,10,15,22H,1-2,5,7-9,11-12H2/t15-,16-/m0/s1
• InChIKey: QMLUMZVJISHTKV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{[3-(trifluoromethyl)phenyl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{[3-(trifluoromethyl)phenyl]methyl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-[3-(trifluoromethyl)benzyl]octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.471877
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.79142344
• LogD (pH = 7.4): 2.564475
• Log P: 3.373816
• 摩尔折射率: 80.6761 cm^3
• 极化性: 30.425552 Å^3
• 极化表面积: 23.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.06
• 极化表面积: 23.47 Å^2