methyl (1R,3S,3aR,6aS)-5-benzyl-3-(2-methylphenyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 736267
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@H]2C(=O)OC)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C22H22N2O4/c1-13-8-6-7-11-15(13)18-16-17(19(23-18)22(27)28-2)21(26)24(20(16)25)12-14-9-4-3-5-10-14/h3-11,16-19,23H,12H2,1-2H3/t16-,17+,18-,19-/m1/s1
• InChIKey: ANNAXXUVJHQQDM-FCGDIQPGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-5-benzyl-3-(2-methylphenyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-5-benzyl-3-(2-methylphenyl)-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-5-benzyl-3-(2-methylphenyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.026648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8263439
• LogD (pH = 7.4): 2.439321
• Log P: 2.4568787
• 摩尔折射率: 102.5829 cm^3
• 极化性: 40.37548 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5