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

• ChemBase编号: 864846
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)CC)c1sc(cc1)C)(C(=O)OC)CO
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1ccc(s1)C)(CO)C(=O)OC
• InChI: InChI=1S/C16H20N2O5S/c1-4-18-13(20)10-11(14(18)21)16(7-19,15(22)23-3)17-12(10)9-6-5-8(2)24-9/h5-6,10-12,17,19H,4,7H2,1-3H3/t10-,11-,12-,16-/m1/s1
• InChIKey: ADAGXZNOMXHLLA-DSZLRUIBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.880432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31981418
• LogD (pH = 7.4): 0.51719147
• Log P: 0.52039033
• 摩尔折射率: 85.8809 cm^3
• 极化性: 33.87306 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.19
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5