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

• ChemBase编号: 564022
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nccc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)Cn1cccn1
• InChI: InChI=1S/C16H22N6O3S/c1-12-13(18-11-17-12)7-20-5-6-22(15-10-26(24,25)9-14(15)20)16(23)8-21-4-2-3-19-21/h2-4,11,14-15H,5-10H2,1H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: BXAQNJWNXCEKNP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(1H-pyrazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[2-(pyrazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(1H-pyrazol-1-ylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9595222
• LogD (pH = 7.4): -2.2411423
• Log P: -2.1961164
• 摩尔折射率: 105.6903 cm^3
• 极化性: 37.42854 Å^3
• 极化表面积: 104.19 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: 6
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.2
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4