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

• ChemBase编号: 388139
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(C#N)cccc3)CCN2Cc2cnccc2)C1
• Canonical SMILES: N#Cc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O2S/c21-10-17-5-1-2-6-18(17)13-24-9-8-23(12-16-4-3-7-22-11-16)19-14-27(25,26)15-20(19)24/h1-7,11,19-20H,8-9,12-15H2/t19-,20+/m1/s1
• InChIKey: OFZHRUUXOGVORU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-(3-pyridinylmethyl)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): 0.6034415
• LogD (pH = 7.4): 0.8991258
• Log P: 0.90454996
• 摩尔折射率: 103.7703 cm^3
• 极化性: 41.349007 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: 0.15
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4