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

• ChemBase编号: 675026
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(oc1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)C
• InChI: InChI=1S/C14H21N3O5S/c1-10-15-11(6-22-10)5-16-3-4-17(14(18)7-21-2)13-9-23(19,20)8-12(13)16/h6,12-13H,3-5,7-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: BYEZGEWSTJJFNY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2622356
• LogD (pH = 7.4): -2.259185
• Log P: -2.259146
• 摩尔折射率: 80.9455 cm^3
• 极化性: 32.790817 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.62
• LOG S: -1.63
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4