ethyl 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 348193
• 分子式: C14H20N2O5
• 平均质量: 296.319
• 单一同位素质量: 296.13722175
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCOC(=O)c1coc(n1)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C14H20N2O5/c1-2-20-13(19)10-7-21-14(15-10)16-5-8-3-11(17)12(18)4-9(8)6-16/h7-9,11-12,17-18H,2-6H2,1H3/t8-,9+,11+,12-
• InChIKey: GZWNZFFZJMZNDU-CDJYRKNRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5530987
• LogD (pH = 7.4): 0.55309856
• Log P: 0.35309872
• 摩尔折射率: 73.9862 cm^3
• 极化性: 28.38013 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -0.78
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4