(3aR,5R,6S,7aS)-2-[(2,3,4-trifluorophenyl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 542081
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)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)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H18F3NO2/c16-11-2-1-8(14(17)15(11)18)5-19-6-9-3-12(20)13(21)4-10(9)7-19/h1-2,9-10,12-13,20-21H,3-7H2/t9-,10+,12+,13-
• InChIKey: IJFJCZYHPWWHSA-QZHINBJYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[(2,3,4-trifluorophenyl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[(2,3,4-trifluorophenyl)methyl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-(2,3,4-trifluorobenzyl)octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1828372
• LogD (pH = 7.4): 0.5912403
• Log P: 1.4422808
• 摩尔折射率: 72.1649 cm^3
• 极化性: 27.379217 Å^3
• 极化表面积: 43.7 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: 0.66
• LOG S: -0.95
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2