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

• ChemBase编号: 633825
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccncc1)c1ccccn1
• InChI: InChI=1S/C18H20N4O3S/c23-18(15-3-1-2-6-20-15)22-10-9-21(11-14-4-7-19-8-5-14)16-12-26(24,25)13-17(16)22/h1-8,16-17H,9-13H2/t16-,17+/m0/s1
• InChIKey: MBSLUVWBPPJCKM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(pyridin-4-ylmethyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(pyridin-4-ylmethyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-pyridinylcarbonyl)-4-(4-pyridinylmethyl)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): -0.47679713
• LogD (pH = 7.4): -0.42743933
• Log P: -0.42677265
• 摩尔折射率: 95.8489 cm^3
• 极化性: 38.128403 Å^3
• 极化表面积: 83.47 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: 6
• 质子供体: 0
• Log P: -1.06
• LOG S: -1.02
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3