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

• ChemBase编号: 733428
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nc(nn1C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc(nn1C)C)C1CCC1
• InChI: InChI=1S/C16H25N5O3S/c1-11-17-15(19(2)18-11)8-20-6-7-21(16(22)12-4-3-5-12)14-10-25(23,24)9-13(14)20/h12-14H,3-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ZYLQUPDXMUQKCY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]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): -0.6082567
• LogD (pH = 7.4): -0.60696405
• Log P: -0.60694754
• 摩尔折射率: 103.8933 cm^3
• 极化性: 36.68972 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.21
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3