(4aS,7aR)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 405885
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H20N6O2S/c1-11-12(19-10-18-11)7-20-5-6-21(15-16-3-2-4-17-15)14-9-24(22,23)8-13(14)20/h2-4,10,13-14H,5-9H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: SZNCKGRYFPSIFQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055358
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6486787
• LogD (pH = 7.4): -0.9241511
• Log P: -0.8790498
• 摩尔折射率: 90.1256 cm^3
• 极化性: 35.042953 Å^3
• 极化表面积: 95.08 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: 0.01
• LOG S: -2.05
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3