(4aR,7aS)-1-(2-methoxyacetyl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 762672
• 分子式: C13H18N4O5S2
• 平均质量: 374.43582
• 单一同位素质量: 374.0718617
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)C)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1snnc1C
• InChI: InChI=1S/C13H18N4O5S2/c1-8-12(23-15-14-8)13(19)17-4-3-16(11(18)5-22-2)9-6-24(20,21)7-10(9)17/h9-10H,3-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: CMBXPGJWOOOZQB-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1964314
• LogD (pH = 7.4): -2.1964312
• Log P: -2.1964312
• 摩尔折射率: 85.3203 cm^3
• 极化性: 33.39707 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.04
• LOG S: -1.5
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3