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

• ChemBase编号: 663866
• 分子式: C16H24N8O2S
• 平均质量: 392.47916
• 单一同位素质量: 392.17429305
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCc3n(cnn3)CCC)CCN[C@H]2C1
• Canonical SMILES: CCCn1cnnc1CNc1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H24N8O2S/c1-2-6-23-11-20-22-15(23)8-19-16-18-4-3-14(21-16)24-7-5-17-12-9-27(25,26)10-13(12)24/h3-4,11-13,17H,2,5-10H2,1H3,(H,18,19,21)/t12-,13+/m0/s1
• InChIKey: VXNHWFRWQNCICR-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543739
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.460791
• LogD (pH = 7.4): -1.3017135
• Log P: -1.0305121
• 摩尔折射率: 104.5817 cm^3
• 极化性: 39.012577 Å^3
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.07
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 6