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

• ChemBase编号: 646578
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@H]2C(=O)OC)c1cc(C#N)ccc1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1cccc(c1)C#N
• InChI: InChI=1S/C22H19N3O4/c1-29-22(28)19-17-16(18(24-19)15-9-5-8-14(10-15)11-23)20(26)25(21(17)27)12-13-6-3-2-4-7-13/h2-10,16-19,24H,12H2,1H3/t16-,17+,18-,19-/m1/s1
• InChIKey: KMYARDQLGNUVDK-FCGDIQPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3650646
• LogD (pH = 7.4): 1.7902436
• Log P: 1.7995535
• 摩尔折射率: 103.2633 cm^3
• 极化性: 40.452465 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: 1.72
• LOG S: -3.77
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 5