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

• ChemBase编号: 563764
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CC)C(=O)OC
• InChI: InChI=1S/C19H24N2O6/c1-5-19(18(25)26-4)14-13(16(23)21(3)17(14)24)15(20-19)10-7-8-11(22)12(9-10)27-6-2/h7-9,13-15,20,22H,5-6H2,1-4H3/t13-,14-,15-,19-/m1/s1
• InChIKey: JCPDMLKSARPYRT-DEXNDLTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.91153
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4498313
• LogD (pH = 7.4): 1.0514964
• Log P: 1.0698439
• 摩尔折射率: 95.3591 cm^3
• 极化性: 37.741898 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.01
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6