(4aR,7aS)-1-(pyridin-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 618781
• 分子式: C15H19N7O3S
• 平均质量: 377.42146
• 单一同位素质量: 377.1270085
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nnnc3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)Cn1cnnn1
• InChI: InChI=1S/C15H19N7O3S/c23-15(8-21-11-17-18-19-21)22-6-5-20(7-12-3-1-2-4-16-12)13-9-26(24,25)10-14(13)22/h1-4,11,13-14H,5-10H2/t13-,14+/m1/s1
• InChIKey: RMWXDAPSUWFLOY-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.3378577
• LogD (pH = 7.4): -2.3139267
• Log P: -2.3136125
• 摩尔折射率: 104.1606 cm^3
• 极化性: 36.250534 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.58
• LOG S: -0.61
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4