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

• ChemBase编号: 697623
• 分子式: C17H19N3O3S2
• 平均质量: 377.48106
• 单一同位素质量: 377.08678348
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sccc3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)c1cccs1
• InChI: InChI=1S/C17H19N3O3S2/c21-17(16-5-3-9-24-16)20-8-7-19(10-13-4-1-2-6-18-13)14-11-25(22,23)12-15(14)20/h1-6,9,14-15H,7-8,10-12H2/t14-,15+/m1/s1
• InChIKey: UTXAVQHCLKKIQD-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37867564
• LogD (pH = 7.4): 0.39913514
• Log P: 0.3994027
• 摩尔折射率: 94.7455 cm^3
• 极化性: 37.717907 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.08
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3