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

• ChemBase编号: 463519
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCCCCC3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C1CCCCCC1
• InChI: InChI=1S/C18H26N4O3S/c23-17(14-6-3-1-2-4-7-14)21-10-11-22(18-19-8-5-9-20-18)16-13-26(24,25)12-15(16)21/h5,8-9,14-16H,1-4,6-7,10-13H2/t15-,16+/m0/s1
• InChIKey: CNLOLGLIGHMQJO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2467208
• LogD (pH = 7.4): 1.2485181
• Log P: 1.2485411
• 摩尔折射率: 98.1636 cm^3
• 极化性: 38.711605 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2