(4aR,7aS)-1-methyl-4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 455057
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(c4nn(nn4)C)cc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C16H20N6O3S/c1-20-7-8-22(14-10-26(24,25)9-13(14)20)16(23)12-5-3-11(4-6-12)15-17-19-21(2)18-15/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: GKPMXCHTPAVNMP-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.020234086
• LogD (pH = 7.4): 0.09699392
• Log P: 0.09806578
• 摩尔折射率: 118.5003 cm^3
• 极化性: 37.46147 Å^3
• 极化表面积: 101.29 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: -0.68
• LOG S: -2.67
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 2