(4aS,7aR)-1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 411645
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1n(cnn1)C(C)C
• Canonical SMILES: CC(n1cnnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C16H23N7O2S/c1-12(2)23-11-19-20-15(23)8-21-6-7-22(16-17-4-3-5-18-16)14-10-26(24,25)9-13(14)21/h3-5,11-14H,6-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: BPMYNNVPZXDPOX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.8233448
• LogD (pH = 7.4): -0.8206813
• Log P: -0.8206472
• 摩尔折射率: 99.2639 cm^3
• 极化性: 37.858105 Å^3
• 极化表面积: 97.11 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: 7
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.85
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4