methyl (1R,3S,3aR,6aS)-3-(3-hydroxy-4-methoxyphenyl)-5-methyl-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 326118
• 分子式: C20H26N2O6
• 平均质量: 390.43024
• 单一同位素质量: 390.17908656
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC(C)C)c1cc(c(cc1)OC)O
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C20H26N2O6/c1-10(2)9-20(19(26)28-5)15-14(17(24)22(3)18(15)25)16(21-20)11-6-7-13(27-4)12(23)8-11/h6-8,10,14-16,21,23H,9H2,1-5H3/t14-,15-,16-,20-/m1/s1
• InChIKey: CGMFSQFKDNQTFQ-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.83814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.96303
• LogD (pH = 7.4): 1.4320626
• Log P: 1.4446237
• 摩尔折射率: 99.7601 cm^3
• 极化性: 39.572746 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: 1.65
• LOG S: -3.45
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6