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

• ChemBase编号: 688428
• 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)Cn3nc(c(c3C)C(=O)C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H24N4O4S/c1-10-16(12(3)21)11(2)20(17-10)7-15(22)19-6-5-18(4)13-8-25(23,24)9-14(13)19/h13-14H,5-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: PDPXKFOHYCZXIX-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9865888
• LogD (pH = 7.4): -1.9651911
• Log P: -1.9649118
• 摩尔折射率: 103.7979 cm^3
• 极化性: 36.52849 Å^3
• 极化表面积: 92.58 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: 0
• Log P: -0.15
• LOG S: -3.07
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3