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

• ChemBase编号: 455633
• 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(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1sc(c(c1)C)C
• Canonical SMILES: COC(=O)C[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(c(s1)C)C)C(=O)OC
• InChI: InChI=1S/C18H22N2O6S/c1-8-6-10(27-9(8)2)14-12-13(16(23)20(3)15(12)22)18(19-14,17(24)26-5)7-11(21)25-4/h6,12-14,19H,7H2,1-5H3/t12-,13-,14-,18-/m1/s1
• InChIKey: LDNUBWCMAKJBHW-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.420937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1073
• LogD (pH = 7.4): 1.2262474
• Log P: 1.2279959
• 摩尔折射率: 95.4343 cm^3
• 极化性: 37.65062 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.19
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6