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

• ChemBase编号: 441714
• 分子式: C12H17N3O6S2
• 平均质量: 363.40988
• 单一同位素质量: 363.05587728
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C12H17N3O6S2/c1-8-11(13-7-21-8)12(16)14-3-4-15(22(2,17)18)10-6-23(19,20)5-9(10)14/h7,9-10H,3-6H2,1-2H3/t9-,10+/m0/s1
• InChIKey: AGBGLDRSNDYRSU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-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): -2.852515
• LogD (pH = 7.4): -2.852515
• Log P: -2.852515
• 摩尔折射率: 79.2814 cm^3
• 极化性: 32.18014 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.45
• LOG S: -1.07
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 1