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

• ChemBase编号: 619427
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(CC)cccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccccc1CC
• InChI: InChI=1S/C18H22N2O4/c1-5-10-8-6-7-9-11(10)14-12-13(16(22)20(3)15(12)21)18(2,19-14)17(23)24-4/h6-9,12-14,19H,5H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: UTBLSXCMDFWJKP-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9150243
• LogD (pH = 7.4): 1.5886108
• Log P: 1.6097401
• 摩尔折射率: 87.2846 cm^3
• 极化性: 34.48508 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: 1.99
• LOG S: -3.31
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4