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

• ChemBase编号: 345488
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCCCCCCC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCCCCCCC1
• InChI: InChI=1S/C18H29N5O2S/c24-26(25)13-15-16(14-26)23(12-9-19-15)17-7-8-20-18(21-17)22-10-5-3-1-2-4-6-11-22/h7-8,15-16,19H,1-6,9-14H2/t15-,16+/m0/s1
• InChIKey: ZPEUFGBHLMZXMM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4184159
• LogD (pH = 7.4): 1.7343527
• Log P: 1.9671015
• 摩尔折射率: 103.4816 cm^3
• 极化性: 40.13138 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 2.46
• LOG S: -3.06
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2