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

• ChemBase编号: 794564
• 分子式: C13H19N3O6S2
• 平均质量: 377.43646
• 单一同位素质量: 377.07152734
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C13H19N3O6S2/c1-3-11-12(14-8-22-11)13(17)15-4-5-16(23(2,18)19)10-7-24(20,21)6-9(10)15/h8-10H,3-7H2,1-2H3/t9-,10+/m0/s1
• InChIKey: PMLIFRYXKPMTAY-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-methanesulfonyl-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-methanesulfonyl-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-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3299928
• LogD (pH = 7.4): -2.3299928
• Log P: -2.3299928
• 摩尔折射率: 83.8054 cm^3
• 极化性: 33.990204 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.92
• LOG S: -1.62
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 2