(3aR,5S,6S,7aS)-2-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 592739
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1cc(c(o1)C)C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)CC
• InChI: InChI=1S/C19H30N2O4/c1-4-20(5-2)11-15-8-16(12(3)25-15)19(24)21-9-13-6-17(22)18(23)7-14(13)10-21/h8,13-14,17-18,22-23H,4-7,9-11H2,1-3H3/t13-,14+,17-,18-/m0/s1
• InChIKey: DTMOVWKJPABBNO-DACLVMHWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3164139
• LogD (pH = 7.4): -0.54273355
• Log P: 0.2855913
• 摩尔折射率: 97.4253 cm^3
• 极化性: 37.06974 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.28
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5