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

• ChemBase编号: 547256
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccccc1)[C@H](N[C@H]2C(=O)OC)c1cc(C=C)ccc1
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1cccc(c1)C=C
• InChI: InChI=1S/C22H20N2O4/c1-3-13-8-7-9-14(12-13)18-16-17(19(23-18)22(27)28-2)21(26)24(20(16)25)15-10-5-4-6-11-15/h3-12,16-19,23H,1H2,2H3/t16-,17+,18-,19-/m1/s1
• InChIKey: ZIJCHXRNKTWXBQ-FCGDIQPGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(3-ethenylphenyl)-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(3-ethenylphenyl)-4,6-dioxo-5-phenyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-4,6-dioxo-5-phenyl-3-(3-vinylphenyl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.234356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0719206
• LogD (pH = 7.4): 2.6002512
• Log P: 2.6136448
• 摩尔折射率: 102.393 cm^3
• 极化性: 40.264923 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5