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

• ChemBase编号: 565215
• 分子式: C16H17ClF3NO3
• 平均质量: 363.7592896
• 单一同位素质量: 363.08490575
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2Cl)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)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H17ClF3NO3/c17-12-2-1-10(16(18,19)20)5-11(12)15(24)21-6-8-3-13(22)14(23)4-9(8)7-21/h1-2,5,8-9,13-14,22-23H,3-4,6-7H2/t8-,9+,13-,14-/m0/s1
• InChIKey: OMTMMPDHTYAAFP-WAYYCVMKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8526638
• LogD (pH = 7.4): 1.8526636
• Log P: 1.8526638
• 摩尔折射率: 82.6233 cm^3
• 极化性: 30.890228 Å^3
• 极化表面积: 60.77 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: 1.76
• LOG S: -3.35
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2