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

• ChemBase编号: 558766
• 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)CC)[C@H](N[C@]2(C(=O)OC)c1ccccc1)c1ccc(cc1)O
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@](N[C@@H]2c1ccc(cc1)O)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C22H22N2O5/c1-3-24-19(26)16-17(20(24)27)22(21(28)29-2,14-7-5-4-6-8-14)23-18(16)13-9-11-15(25)12-10-13/h4-12,16-18,23,25H,3H2,1-2H3/t16-,17-,18-,22-/m1/s1
• InChIKey: PYOIWMUFIISVSV-OZQHCQBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.485162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8356965
• LogD (pH = 7.4): 2.065171
• Log P: 2.0726578
• 摩尔折射率: 104.2359 cm^3
• 极化性: 41.070045 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: 1.95
• LOG S: -3.16
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5