(4aS,7aR)-1-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 394722
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(=O)[nH]c(nc3C)CC)CCN([C@@H]2C1)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H24N4O4S/c1-4-14-17-10(2)11(16(22)18-14)7-15(21)20-6-5-19(3)12-8-25(23,24)9-13(12)20/h12-13H,4-9H2,1-3H3,(H,17,18,22)/t12-,13+/m1/s1
• InChIKey: JGZVSEDCIDKDOP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-ethyl-6-methyl-5-{2-[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.18788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9382372
• LogD (pH = 7.4): -1.8271115
• Log P: -1.819178
• 摩尔折射率: 93.0271 cm^3
• 极化性: 36.70802 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: -0.32
• LOG S: -2.92
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3