(4aR,7aS)-1-[2-(5-oxo-1,4-diazepan-1-yl)pyrimidin-4-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 674476
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(=O)NCC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=C1NCCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H22N6O3S/c22-14-2-6-20(7-4-17-14)15-18-3-1-13(19-15)21-8-5-16-11-9-25(23,24)10-12(11)21/h1,3,11-12,16H,2,4-10H2,(H,17,22)/t11-,12+/m0/s1
• InChIKey: DRKJWCGOQHVPTN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(5-oxo-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-(5-oxo-1,4-diazepan-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.765881
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.6347063
• LogD (pH = 7.4): -1.484094
• Log P: -1.2567661
• 摩尔折射率: 93.0705 cm^3
• 极化性: 35.905785 Å^3
• 极化表面积: 107.53 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: -1.99
• LOG S: -1.48
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 2