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

• ChemBase编号: 530380
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H26N4O4S/c1-12(2)17(23)21-7-6-20(14-10-26(24,25)11-15(14)21)16(22)5-3-4-13-8-18-19-9-13/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: ONXQOOMPLXHWFJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45799243
• LogD (pH = 7.4): -0.45784995
• Log P: -0.45784807
• 摩尔折射率: 96.3355 cm^3
• 极化性: 38.148716 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.28
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 5