4-{[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 673614
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1cc([nH]c1)C#N
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H18N6O2S/c17-7-13-6-12(8-20-13)9-21-4-5-22(16-18-2-1-3-19-16)15-11-25(23,24)10-14(15)21/h1-3,6,8,14-15,20H,4-5,9-11H2/t14-,15+/m0/s1
• InChIKey: XEIQJRKGMLEVTA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.533549
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.001581862
• LogD (pH = 7.4): 0.04346923
• Log P: 0.0440304
• 摩尔折射率: 93.0597 cm^3
• 极化性: 35.99827 Å^3
• 极化表面积: 105.98 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: 1
• Log P: 0.84
• LOG S: -1.79
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 3