(4aR,7aS)-1-(2-methylpropanoyl)-4-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 541437
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)[nH]cnc3)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc[nH]c1=O)C(C)C
• InChI: InChI=1S/C15H20N4O5S/c1-9(2)14(21)18-3-4-19(12-7-25(23,24)6-11(12)18)15(22)10-5-16-8-17-13(10)20/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,16,17,20)/t11-,12+/m1/s1
• InChIKey: HGAHYCKLRFBDAH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(4-oxo-3H-pyrimidine-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-isobutyryl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2327905
• LogD (pH = 7.4): -2.2394264
• Log P: -2.232703
• 摩尔折射率: 87.014 cm^3
• 极化性: 34.65303 Å^3
• 极化表面积: 116.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.74
• LOG S: -0.86
• 极化表面积: 120.51 Å^2
• 可自由旋转的化学键: 2