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

• ChemBase编号: 558989
• 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)c1onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C12H17N3O6S2/c1-8-5-11(21-13-8)12(16)14-3-4-15(22(2,17)18)10-7-23(19,20)6-9(10)14/h5,9-10H,3-4,6-7H2,1-2H3/t9-,10+/m0/s1
• InChIKey: OKESSIWBAFREED-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-5-isoxazolyl)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): -2.9639025
• LogD (pH = 7.4): -2.9639015
• Log P: -2.9639013
• 摩尔折射率: 79.7053 cm^3
• 极化性: 32.18052 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: -2.69
• LOG S: -0.86
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 1