2-{[(4aS,7aR)-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 362888
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H20N4O3S/c21-11-15-5-1-2-6-16(15)12-23-9-10-24(19-14-28(26,27)13-18(19)23)20(25)17-7-3-4-8-22-17/h1-8,18-19H,9-10,12-14H2/t18-,19+/m0/s1
• InChIKey: NXNDVQQPSTVBNN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aS,7aR)-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(4aS,7aR)-6,6-dioxo-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.64134777
• LogD (pH = 7.4): 0.64692444
• Log P: 0.64699596
• 摩尔折射率: 103.7274 cm^3
• 极化性: 40.84922 Å^3
• 极化表面积: 94.37 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: -0.13
• LOG S: -3.55
• 极化表面积: 94.37 Å^2
• 可自由旋转的化学键: 3