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

• ChemBase编号: 509919
• 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)CC(C)(C)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)CC(C)(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-18(2,3)10-16(22)20-8-9-21(15-12-26(24,25)11-14(15)20)17(23)13-6-4-5-7-19-13/h4-7,14-15H,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: PBUUUUBVHWLPLJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,3-dimethylbutanoyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,3-dimethylbutanoyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,3-dimethylbutanoyl)-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): 0.025475971
• LogD (pH = 7.4): 0.025491532
• Log P: 0.025491731
• 摩尔折射率: 95.916 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.25
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 3