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

• ChemBase编号: 423928
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(O)cccc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Oc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H22N4O4S/c1-12-14(20-11-19-12)8-21-6-7-22(16-10-27(25,26)9-15(16)21)18(24)13-4-2-3-5-17(13)23/h2-5,11,15-16,23H,6-10H2,1H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: FJSGXCLDYQONEP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.17917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.86109686
• LogD (pH = 7.4): -0.21044894
• Log P: -0.22985089
• 摩尔折射率: 99.9394 cm^3
• 极化性: 39.142014 Å^3
• 极化表面积: 106.6 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: 2
• Log P: -0.6
• LOG S: -2.26
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3