(3aR,5R,6S,7aS)-2-[8-(trifluoromethyl)quinolin-4-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 538367
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)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)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c19-18(20,21)13-3-1-2-12-14(4-5-22-17(12)13)23-8-10-6-15(24)16(25)7-11(10)9-23/h1-5,10-11,15-16,24-25H,6-9H2/t10-,11+,15+,16-
• InChIKey: FUZJDUHFZBEQGN-NUMJRFHMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[8-(trifluoromethyl)quinolin-4-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[8-(trifluoromethyl)quinolin-4-yl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[8-(trifluoromethyl)-4-quinolinyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2678386
• LogD (pH = 7.4): 2.1526945
• Log P: 2.2163253
• 摩尔折射率: 87.2966 cm^3
• 极化性: 33.60744 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: 1.73
• LOG S: -3.25
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2