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

• ChemBase编号: 556290
• 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)c1ccccc1)[C@H](N[C@]2(C(=O)OC)CC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccc(cc1)O
• InChI: InChI=1S/C22H22N2O5/c1-3-22(21(28)29-2)17-16(18(23-22)13-9-11-15(25)12-10-13)19(26)24(20(17)27)14-7-5-4-6-8-14/h4-12,16-18,23,25H,3H2,1-2H3/t16-,17-,18-,22-/m1/s1
• InChIKey: YBCVVCHXEYEQPZ-OZQHCQBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.483697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8089538
• LogD (pH = 7.4): 2.5024142
• Log P: 2.5286655
• 摩尔折射率: 103.9249 cm^3
• 极化性: 41.057724 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: 1.82
• LOG S: -3.05
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5