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

• ChemBase编号: 712407
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccccc1)c1c(O)cccc1
• Canonical SMILES: COC(=O)[C@]1(Cc2ccccc2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccccc1O
• InChI: InChI=1S/C22H22N2O5/c1-24-19(26)16-17(20(24)27)22(21(28)29-2,12-13-8-4-3-5-9-13)23-18(16)14-10-6-7-11-15(14)25/h3-11,16-18,23,25H,12H2,1-2H3/t16-,17-,18-,22-/m1/s1
• InChIKey: USYHWAHYGMLOEB-OZQHCQBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.706046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.796203
• LogD (pH = 7.4): 1.9023625
• Log P: 2.004511
• 摩尔折射率: 104.2423 cm^3
• 极化性: 41.07454 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.96
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5