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

• ChemBase编号: 737815
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCC)C)CCN[C@H]2C1
• Canonical SMILES: CCCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H23N5O2S/c1-3-7-18(2)14-16-5-4-13(17-14)19-8-6-15-11-9-22(20,21)10-12(11)19/h4-5,11-12,15H,3,6-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: UREUKZLKECWSGM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[methyl(propyl)amino]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[methyl(propyl)amino]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-propylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7373782
• LogD (pH = 7.4): 0.41866547
• Log P: 0.66235965
• 摩尔折射率: 86.8092 cm^3
• 极化性: 33.51153 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.27
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4