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

• ChemBase编号: 342153
• 分子式: C15H18N6O4S
• 平均质量: 378.40622
• 单一同位素质量: 378.11102409
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(n4nnnc4)cc3)O)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C15H18N6O4S/c1-19-4-5-20(13-8-26(24,25)7-12(13)19)15(23)11-3-2-10(6-14(11)22)21-9-16-17-18-21/h2-3,6,9,12-13,22H,4-5,7-8H2,1H3/t12-,13+/m1/s1
• InChIKey: ZHPXAHDMFGEHBH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.994867
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.79376096
• LogD (pH = 7.4): -0.8165666
• Log P: -0.7178922
• 摩尔折射率: 94.8379 cm^3
• 极化性: 36.36402 Å^3
• 极化表面积: 121.52 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: 8
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.48
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 2