(4aR,7aS)-1-ethyl-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: 578337
• 分子式: C17H22N6O3S
• 平均质量: 390.45998
• 单一同位素质量: 390.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(c4nn(nn4)C)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H22N6O3S/c1-3-22-8-9-23(15-11-27(25,26)10-14(15)22)17(24)13-6-4-12(5-7-13)16-18-20-21(2)19-16/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: NOQKCQHMTVWCGA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-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-ethyl-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-ethyl-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): 0.3231542
• LogD (pH = 7.4): 0.44603512
• Log P: 0.44784987
• 摩尔折射率: 123.2489 cm^3
• 极化性: 39.292576 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.23
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3