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

• ChemBase编号: 419203
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)c1ccccc1)c1cc(C#N)ccc1
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1)C#N)c1ccccc1
• InChI: InChI=1S/C22H19N3O4/c1-25-19(26)16-17(20(25)27)22(21(28)29-2,15-9-4-3-5-10-15)24-18(16)14-8-6-7-13(11-14)12-23/h3-11,16-18,24H,1-2H3/t16-,17-,18-,22-/m1/s1
• InChIKey: IMOYHFFIDGRFTM-OZQHCQBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6873035
• LogD (pH = 7.4): 1.8725548
• Log P: 1.8755115
• 摩尔折射率: 103.228 cm^3
• 极化性: 40.45016 Å^3
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.6
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4