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

• ChemBase编号: 854730
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCN(CCC4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN1CCCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H26N6O2S/c1-20-6-2-7-21(10-9-20)16-18-4-3-15(19-16)22-8-5-17-13-11-25(23,24)12-14(13)22/h3-4,13-14,17H,2,5-12H2,1H3/t13-,14+/m0/s1
• InChIKey: ZBGXVRSIAZYCJY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(4-methyl-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-methyl-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-methyl-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): -4.6221642
• LogD (pH = 7.4): -1.3116956
• Log P: -0.30989137
• 摩尔折射率: 98.4521 cm^3
• 极化性: 37.990417 Å^3
• 极化表面积: 81.67 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: 1
• Log P: 0.04
• LOG S: -0.9
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2