methyl (1R,3R,3aR,6aS)-5-methyl-4,6-dioxo-3-[(E)-2-phenylethenyl]-1-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 527668
• 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)C)[C@H](N[C@]2(C(=O)OC)C(C)C)/C=C/c1ccccc1
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)/C=C/c1ccccc1)C(C)C
• InChI: InChI=1S/C20H24N2O4/c1-12(2)20(19(25)26-4)16-15(17(23)22(3)18(16)24)14(21-20)11-10-13-8-6-5-7-9-13/h5-12,14-16,21H,1-4H3/b11-10+/t14-,15+,16-,20-/m1/s1
• InChIKey: QHGGDLXCNYEETN-RGKQCLDXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3R,3aR,6aS)-5-methyl-4,6-dioxo-3-[(E)-2-phenylethenyl]-1-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3R,3aR,6aS)-1-isopropyl-5-methyl-4,6-dioxo-3-[(E)-2-phenylethenyl]-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3R*,3aR*,6aS*)-1-isopropyl-5-methyl-4,6-dioxo-3-[(E)-2-phenylvinyl]octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.653022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5067966
• LogD (pH = 7.4): 2.1309822
• Log P: 2.149161
• 摩尔折射率: 96.9566 cm^3
• 极化性: 38.06572 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: 2.74
• LOG S: -4.14
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5