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

• ChemBase编号: 751615
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4ccccc4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O2S/c1-22(11-14-5-3-2-4-6-14)18-20-8-7-17(21-18)23-10-9-19-15-12-26(24,25)13-16(15)23/h2-8,15-16,19H,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: ACTBOCAPWVSZBL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[benzyl(methyl)amino]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[benzyl(methyl)amino]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-benzyl-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): -0.87230295
• LogD (pH = 7.4): 1.2788652
• Log P: 1.5075024
• 摩尔折射率: 102.1492 cm^3
• 极化性: 39.391983 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: 1.54
• LOG S: -2.23
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4