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

• ChemBase编号: 327117
• 分子式: C15H21N3O6S
• 平均质量: 371.40874
• 单一同位素质量: 371.11510641
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncoc3CC)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncoc1CC
• InChI: InChI=1S/C15H21N3O6S/c1-3-12-14(16-9-24-12)15(20)18-5-4-17(13(19)6-23-2)10-7-25(21,22)8-11(10)18/h9-11H,3-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: SFLTXVOMDXPURL-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.999153
• LogD (pH = 7.4): -1.999153
• Log P: -1.999153
• 摩尔折射率: 86.6578 cm^3
• 极化性: 34.20992 Å^3
• 极化表面积: 110.02 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: -2.18
• LOG S: -1.36
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4