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

• ChemBase编号: 329078
• 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)c1ccccc1)/C=C/CCC
• Canonical SMILES: CCC/C=C/[C@H]1N[C@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-4-5-7-12-14-15-16(18(24)22(2)17(15)23)20(21-14,19(25)26-3)13-10-8-6-9-11-13/h6-12,14-16,21H,4-5H2,1-3H3/b12-7+/t14-,15+,16-,20-/m1/s1
• InChIKey: SLGYBCWFDQZZRI-GMWFTVOWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.057014
• LogD (pH = 7.4): 2.2978392
• Log P: 2.3019643
• 摩尔折射率: 96.932 cm^3
• 极化性: 37.988605 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: 2.88
• LOG S: -4.26
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6