(3aR,5R,6S,7aS)-2-[3-(trifluoromethyl)pyridin-2-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 332367
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)10-2-1-3-18-13(10)19-6-8-4-11(20)12(21)5-9(8)7-19/h1-3,8-9,11-12,20-21H,4-7H2/t8-,9+,11+,12-
• InChIKey: GNJIYDSUIQVSPO-CDJYRKNRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[3-(trifluoromethyl)pyridin-2-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[3-(trifluoromethyl)pyridin-2-yl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[3-(trifluoromethyl)-2-pyridinyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1525829
• LogD (pH = 7.4): 1.4303097
• Log P: 1.4354557
• 摩尔折射率: 71.5319 cm^3
• 极化性: 26.307386 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.87
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2