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

• ChemBase编号: 680739
• 分子式: C14H20N2O5
• 平均质量: 296.319
• 单一同位素质量: 296.13722175
• SMILES: c1(nc(oc1)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C14H20N2O5/c1-20-14(19)10-7-21-13(15-10)6-16-4-8-2-11(17)12(18)3-9(8)5-16/h7-9,11-12,17-18H,2-6H2,1H3/t8-,9+,11-,12-/m0/s1
• InChIKey: IAEACCYDHZGQIW-QCMRWSPLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2047203
• LogD (pH = 7.4): -0.7641035
• Log P: -0.7814399
• 摩尔折射率: 73.2054 cm^3
• 极化性: 28.7408 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: 7
• 质子供体: 2
• Log P: -1.08
• LOG S: 0.53
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4