methyl (1R,3S,3aR,6aS)-3-(1-benzofuran-2-yl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 759481
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1oc2c(c1)cccc2
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H20N2O5/c1-4-19(18(24)25-3)14-13(16(22)21(2)17(14)23)15(20-19)12-9-10-7-5-6-8-11(10)26-12/h5-9,13-15,20H,4H2,1-3H3/t13-,14-,15-,19-/m1/s1
• InChIKey: SPERMXWZPVDTOC-DEXNDLTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(1-benzofuran-2-yl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(1-benzofuran-2-yl)-1-ethyl-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(1-benzofuran-2-yl)-1-ethyl-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 1.0068387
• LogD (pH = 7.4): 1.2492367
• Log P: 1.2533971
• 摩尔折射率: 90.885 cm^3
• 极化性: 37.0923 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.639883
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.1
• LOG S: -3.59
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1