(3aR,5S,6S,7aS)-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 470313
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H27NO3/c1-19(2)8-13-5-12(3-4-18(13)23-19)9-20-10-14-6-16(21)17(22)7-15(14)11-20/h3-5,14-17,21-22H,6-11H2,1-2H3/t14-,15+,16-,17-/m0/s1
• InChIKey: RSEXISHFKBTTPS-YVSFHVDLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2577174
• LogD (pH = 7.4): 0.49822357
• Log P: 1.5935439
• 摩尔折射率: 90.3455 cm^3
• 极化性: 35.439457 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.87
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 2