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

• ChemBase编号: 601532
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CC)c1ccc(C#N)cc1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1ccc(cc1)C#N)(CC)C(=O)OC
• InChI: InChI=1S/C19H21N3O4/c1-4-19(18(25)26-3)14-13(16(23)22(5-2)17(14)24)15(21-19)12-8-6-11(10-20)7-9-12/h6-9,13-15,21H,4-5H2,1-3H3/t13-,14-,15-,19-/m1/s1
• InChIKey: BBTCZDGMBRFLID-DEXNDLTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.687996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7463147
• LogD (pH = 7.4): 1.3690774
• Log P: 1.3871766
• 摩尔折射率: 92.6366 cm^3
• 极化性: 36.407093 Å^3
• 极化表面积: 99.5 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: 1.5
• LOG S: -3.34
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 5