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

• ChemBase编号: 408708
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H22N2O4/c1-4-21(20(26)27-3)16-15(18(24)23(2)19(16)25)17(22-21)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15-17,22H,4H2,1-3H3/t15-,16-,17-,21-/m1/s1
• InChIKey: JYEVQLZCMSIMIU-BZLDKRAPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-3-(naphthalen-2-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-3-(naphthalen-2-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-ethyl-5-methyl-3-(2-naphthyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.710147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3433934
• LogD (pH = 7.4): 2.1340082
• Log P: 2.1637492
• 摩尔折射率: 98.6166 cm^3
• 极化性: 40.194847 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4