(4aS,7aR)-1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 772877
• 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)c3n(ncc3)CC)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: CCn1nccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C16H22N6O3S/c1-2-22-13(3-4-19-22)16(23)21-6-5-20(8-12-7-17-11-18-12)14-9-26(24,25)10-15(14)21/h3-4,7,11,14-15H,2,5-6,8-10H2,1H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: MKIMDEWNQNCPPN-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -2.78
• LOG S: -0.9

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.908468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3613162
• LogD (pH = 7.4): -1.7371819
• Log P: -1.7096071
• 摩尔折射率: 106.4968 cm^3
• 极化性: 37.225124 Å^3
• 极化表面积: 104.19 Å^2