(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[3-(trifluoromethyl)phenyl]-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 328150
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)ccc2)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)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c17-16(18,19)11-2-1-3-12(6-11)20-15(24)21-7-9-4-13(22)14(23)5-10(9)8-21/h1-3,6,9-10,13-14,22-23H,4-5,7-8H2,(H,20,24)/t9-,10+,13-,14-/m0/s1
• InChIKey: GDDQQYLSPYTLQG-DJBIQUGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09353
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3021437
• LogD (pH = 7.4): 1.3021429
• Log P: 1.3021437
• 摩尔折射率: 82.2798 cm^3
• 极化性: 30.254223 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.38
• LOG S: -2.89
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2