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

• ChemBase编号: 618518
• 分子式: C18H22N2O6S
• 平均质量: 394.44208
• 单一同位素质量: 394.11985743
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H22N2O6S/c1-5-18(17(23)26-3)13-12(15(21)20(2)16(13)22)14(19-18)10-6-8-11(9-7-10)27(4,24)25/h6-9,12-14,19H,5H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: IRKLDHHCTJKDEW-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.710157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38498756
• LogD (pH = 7.4): 0.0063990094
• Log P: 0.014581076
• 摩尔折射率: 96.17 cm^3
• 极化性: 38.780094 Å^3
• 极化表面积: 109.85 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: 7
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.3
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 5