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

• ChemBase编号: 704769
• 分子式: C17H28N6O2S
• 平均质量: 380.50822
• 单一同位素质量: 380.19944517
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCN(CCC4)CC)ncc3)CCN[C@H]2C1
• Canonical SMILES: CCN1CCCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H28N6O2S/c1-2-21-7-3-8-22(11-10-21)17-19-5-4-16(20-17)23-9-6-18-14-12-26(24,25)13-15(14)23/h4-5,14-15,18H,2-3,6-13H2,1H3/t14-,15+/m0/s1
• InChIKey: LZXQCWSPACLBEI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -4.471661
• LogD (pH = 7.4): -1.1881247
• Log P: 0.046916585
• 摩尔折射率: 103.2007 cm^3
• 极化性: 39.825012 Å^3
• 极化表面积: 81.67 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: 0.58
• LOG S: -1.46
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3