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

• ChemBase编号: 528058
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)c1ccccc1)CCSC
• Canonical SMILES: CSCC[C@H]1N[C@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C18H22N2O4S/c1-20-15(21)13-12(9-10-25-3)19-18(17(23)24-2,14(13)16(20)22)11-7-5-4-6-8-11/h4-8,12-14,19H,9-10H2,1-3H3/t12-,13+,14-,18-/m1/s1
• InChIKey: PXTURXOGDNLUFX-KYZVSKTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61369383
• LogD (pH = 7.4): 1.282359
• Log P: 1.3031785
• 摩尔折射率: 94.7311 cm^3
• 极化性: 37.623905 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.19
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6