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

• ChemBase编号: 723075
• 分子式: C16H21N5O2S2
• 平均质量: 379.50024
• 单一同位素质量: 379.11366694
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H21N5O2S2/c1-2-15-19-12(9-24-15)8-20-6-7-21(16-17-4-3-5-18-16)14-11-25(22,23)10-13(14)20/h3-5,9,13-14H,2,6-8,10-11H2,1H3/t13-,14+/m0/s1
• InChIKey: REIHBZCEIGERND-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7456427
• LogD (pH = 7.4): 0.75183475
• Log P: 0.7519142
• 摩尔折射率: 96.4556 cm^3
• 极化性: 37.853333 Å^3
• 极化表面积: 79.29 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: 1.34
• LOG S: -2.1
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4