(4aS,7aR)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 482860
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)c1occc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H24N4O3S/c1-2-5-21-6-7-22(16-13-26(23,24)12-15(16)21)11-14-9-19-18(20-10-14)17-4-3-8-25-17/h3-4,8-10,15-16H,2,5-7,11-13H2,1H3/t15-,16+/m1/s1
• InChIKey: ZFXFQLSIYIVCFJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.025987122
• LogD (pH = 7.4): 0.85173446
• Log P: 0.8896487
• 摩尔折射率: 109.3319 cm^3
• 极化性: 39.887756 Å^3
• 极化表面积: 79.54 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: 7
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.19
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5