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

• ChemBase编号: 660188
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nccnc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccn1)C(C)C
• InChI: InChI=1S/C15H20N4O4S/c1-10(2)14(20)18-5-6-19(13-9-24(22,23)8-12(13)18)15(21)11-7-16-3-4-17-11/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: INKDGYZNZBRJQS-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.68083
• LogD (pH = 7.4): -1.6808293
• Log P: -1.6808293
• 摩尔折射率: 84.7089 cm^3
• 极化性: 33.859886 Å^3
• 极化表面积: 100.54 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: 6
• 质子供体: 0
• Log P: -1.6
• LOG S: -1.71
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 2