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

• ChemBase编号: 562619
• 分子式: C16H18N2O6S
• 平均质量: 366.38892
• 单一同位素质量: 366.08855731
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1sccc1
• Canonical SMILES: COC(=O)[C@]1(CC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccs1
• InChI: InChI=1S/C16H18N2O6S/c1-18-13(20)10-11(14(18)21)16(15(22)24-3,7-9(19)23-2)17-12(10)8-5-4-6-25-8/h4-6,10-12,17H,7H2,1-3H3/t10-,11-,12-,16-/m1/s1
• InChIKey: QGVQVOWZVGEOAN-DSZLRUIBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.420952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011854701
• LogD (pH = 7.4): 0.06760043
• Log P: 0.06871366
• 摩尔折射率: 85.3368 cm^3
• 极化性: 34.161312 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: 0.36
• LOG S: -2.18
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6