methyl 2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 540555
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(nc(oc1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C15H20N2O3/c1-10-3-4-11-6-17(7-12(11)5-10)8-14-16-13(9-20-14)15(18)19-2/h3,9,11-12H,4-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: KCYKUWCWYDVJAH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60614145
• LogD (pH = 7.4): 1.1434379
• Log P: 1.5616219
• 摩尔折射率: 75.573 cm^3
• 极化性: 28.998167 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.19
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4