(4aR,7aS)-1-(2-methylpropanoyl)-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 860333
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3n[nH]cc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]cc1)C(C)C
• InChI: InChI=1S/C14H20N4O4S/c1-9(2)13(19)17-5-6-18(14(20)10-3-4-15-16-10)12-8-23(21,22)7-11(12)17/h3-4,9,11-12H,5-8H2,1-2H3,(H,15,16)/t11-,12+/m1/s1
• InChIKey: CCNYGOPDVQCWEJ-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.285287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9413098
• LogD (pH = 7.4): -0.9418615
• Log P: -0.94130045
• 摩尔折射率: 82.7101 cm^3
• 极化性: 32.47784 Å^3
• 极化表面积: 103.44 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: 5
• 质子供体: 1
• Log P: -2.13
• LOG S: -1.17
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2