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

• ChemBase编号: 698042
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CC)c1cc(C=C)ccc1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cccc(c1)C=C)(CC)C(=O)OC
• InChI: InChI=1S/C20H24N2O4/c1-5-12-9-8-10-13(11-12)16-14-15(18(24)22(7-3)17(14)23)20(6-2,21-16)19(25)26-4/h5,8-11,14-16,21H,1,6-7H2,2-4H3/t14-,15-,16-,20-/m1/s1
• InChIKey: OIVNLJPIHLAPRJ-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.687981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5200721
• LogD (pH = 7.4): 2.2433033
• Log P: 2.2677824
• 摩尔折射率: 96.6013 cm^3
• 极化性: 38.06088 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.18
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6