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

• ChemBase编号: 696680
• 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(CC4)C(C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CC(N1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C17H28N6O2S/c1-13(2)21-7-9-22(10-8-21)17-19-4-3-16(20-17)23-6-5-18-14-11-26(24,25)12-15(14)23/h3-4,13-15,18H,5-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: FUJRDLQXWBLAEO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[4-(propan-2-yl)piperazin-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-isopropylpiperazin-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(4-isopropylpiperazin-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): -3.4471498
• LogD (pH = 7.4): -0.21442883
• Log P: 0.40353188
• 摩尔折射率: 102.7541 cm^3
• 极化性: 39.824986 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: 0.54
• LOG S: -1.43
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3