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

• ChemBase编号: 822442
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCCC)C)CCN[C@H]2C1
• Canonical SMILES: CCCCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H25N5O2S/c1-3-4-8-19(2)15-17-6-5-14(18-15)20-9-7-16-12-10-23(21,22)11-13(12)20/h5-6,12-13,16H,3-4,7-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: NMPPQWGAGREQPW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2927703
• LogD (pH = 7.4): 0.8632659
• Log P: 1.1069283
• 摩尔折射率: 91.4102 cm^3
• 极化性: 35.34531 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.83
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5