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

• ChemBase编号: 504546
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)c1ccccc1)c1cocc1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@](N[C@@H]2c1cocc1)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-3-22-17(23)14-15(18(22)24)20(19(25)26-2,13-7-5-4-6-8-13)21-16(14)12-9-10-27-11-12/h4-11,14-16,21H,3H2,1-2H3/t14-,15-,16-,20-/m1/s1
• InChIKey: DTJBTNANKIEHIO-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.900952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4352992
• LogD (pH = 7.4): 1.5153463
• Log P: 1.5164688
• 摩尔折射率: 94.7684 cm^3
• 极化性: 37.355957 Å^3
• 极化表面积: 88.85 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: 1.79
• LOG S: -3.42
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5