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

• ChemBase编号: 582601
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)CCn1nccc1C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)CCn1nccc1C
• InChI: InChI=1S/C17H26N4O4S/c1-12(2)17(23)20-9-8-19(14-10-26(24,25)11-15(14)20)16(22)5-7-21-13(3)4-6-18-21/h4,6,12,14-15H,5,7-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: WOLMICOFQKUJCB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(5-methylpyrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94688517
• LogD (pH = 7.4): -0.9465051
• Log P: -0.94650024
• 摩尔折射率: 106.9756 cm^3
• 极化性: 38.074757 Å^3
• 极化表面积: 92.58 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: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.28
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4