(4aS,7aR)-1-(4-methylpentanoyl)-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 710393
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)C(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C18H25N3O4S/c1-13(2)6-7-17(22)20-9-10-21(16-12-26(24,25)11-15(16)20)18(23)14-5-3-4-8-19-14/h3-5,8,13,15-16H,6-7,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: IDBMOUUGACNMHI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methylpentanoyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methylpentanoyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-methylpentanoyl)-4-(2-pyridinylcarbonyl)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): 0.16999747
• LogD (pH = 7.4): 0.17001307
• Log P: 0.17001328
• 摩尔折射率: 96.0419 cm^3
• 极化性: 38.36145 Å^3
• 极化表面积: 87.65 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: 0.15
• LOG S: -3.4
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 4