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

• ChemBase编号: 346189
• 分子式: C16H20N4O4S2
• 平均质量: 396.4844
• 单一同位素质量: 396.09259714
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1nc2c(c(=O)[nH]1)scc2
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C16H20N4O4S2/c1-2-14(21)20-5-4-19(11-8-26(23,24)9-12(11)20)7-13-17-10-3-6-25-15(10)16(22)18-13/h3,6,11-12H,2,4-5,7-9H2,1H3,(H,17,18,22)/t11-,12+/m0/s1
• InChIKey: ROHKNVZEDBBDJO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.975413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8681958
• LogD (pH = 7.4): -0.8775328
• Log P: -0.8677389
• 摩尔折射率: 97.5992 cm^3
• 极化性: 37.69047 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.65
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3