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

• ChemBase编号: 834157
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCCCCCC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCCCCCC1
• InChI: InChI=1S/C17H27N5O2S/c23-25(24)12-14-15(13-25)22(11-8-18-14)16-6-7-19-17(20-16)21-9-4-2-1-3-5-10-21/h6-7,14-15,18H,1-5,8-13H2/t14-,15+/m0/s1
• InChIKey: BQZWNGYMDIHUSM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(azocan-1-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(azocan-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-azocan-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): -0.86298454
• LogD (pH = 7.4): 1.289784
• Log P: 1.5225328
• 摩尔折射率: 98.8806 cm^3
• 极化性: 38.295715 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: 1.9
• LOG S: -2.48
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2