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

• ChemBase编号: 324531
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCCNCC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCNCCC1
• InChI: InChI=1S/C15H24N6O2S/c22-24(23)10-12-13(11-24)21(9-6-17-12)14-2-4-18-15(19-14)20-7-1-3-16-5-8-20/h2,4,12-13,16-17H,1,3,5-11H2/t12-,13+/m0/s1
• InChIKey: PITPHOYJTIJUHM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(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-(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-(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: 2
• LogD (pH = 5.5): -5.2440658
• LogD (pH = 7.4): -2.8491144
• Log P: -0.6929393
• 摩尔折射率: 93.1574 cm^3
• 极化性: 36.15688 Å^3
• 极化表面积: 90.46 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: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -0.43
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 2