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

• ChemBase编号: 858334
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(=O)nccc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C17H24N4O4S/c1-13(2)4-7-19-8-9-21(15-12-26(24,25)11-14(15)19)16(22)10-20-6-3-5-18-17(20)23/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: NKQKGERPRMCTRE-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.162846
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4296044
• LogD (pH = 7.4): -1.3177114
• Log P: -1.3160809
• 摩尔折射率: 97.7862 cm^3
• 极化性: 38.2896 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.35
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4