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

• ChemBase编号: 670829
• 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(Cc3cc(C#N)ccc3)CCN2Cc2ncccc2)C1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O2S/c21-11-16-4-3-5-17(10-16)12-23-8-9-24(13-18-6-1-2-7-22-18)20-15-27(25,26)14-19(20)23/h1-7,10,19-20H,8-9,12-15H2/t19-,20+/m0/s1
• InChIKey: PYIOLROAUPLWJD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• 别名: 3-{[(4aS*,7aR*)-6,6-dioxido-4-(2-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): 0.6888288
• LogD (pH = 7.4): 0.9807854
• Log P: 0.9860219
• 摩尔折射率: 103.2481 cm^3
• 极化性: 41.34952 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