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

• ChemBase编号: 315969
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)c1ccccc1)c1cnccc1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@](N[C@@H]2c1cccnc1)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-3-24-18(25)15-16(19(24)26)21(20(27)28-2,14-9-5-4-6-10-14)23-17(15)13-8-7-11-22-12-13/h4-12,15-17,23H,3H2,1-2H3/t15-,16-,17-,21-/m1/s1
• InChIKey: PWCGTCTWFAQBOZ-BZLDKRAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0199237
• LogD (pH = 7.4): 1.1565115
• Log P: 1.1585509
• 摩尔折射率: 100.0981 cm^3
• 极化性: 39.564552 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 1.12
• LOG S: -1.62
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5