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

• ChemBase编号: 696571
• 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]2[C@H](N(C(=O)CCCC)CCN2C(=O)CCn2nccc2)C1
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1cccn1
• InChI: InChI=1S/C17H26N4O4S/c1-2-3-5-16(22)20-10-11-21(15-13-26(24,25)12-14(15)20)17(23)6-9-19-8-4-7-18-19/h4,7-8,14-15H,2-3,5-6,9-13H2,1H3/t14-,15+/m1/s1
• InChIKey: ZPAMIWLQIZQUMF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-pentanoyl-4-[3-(1H-pyrazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-pentanoyl-4-[3-(pyrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pentanoyl-4-[3-(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): -0.8000459
• LogD (pH = 7.4): -0.7999122
• Log P: -0.79991055
• 摩尔折射率: 106.4534 cm^3
• 极化性: 38.1499 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.5
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 6