(4aR,7aS)-1-cyclopropanecarbonyl-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 549876
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)CCCn1cncn1
• InChI: InChI=1S/C16H23N5O4S/c22-15(2-1-5-19-11-17-10-18-19)20-6-7-21(16(23)12-3-4-12)14-9-26(24,25)8-13(14)20/h10-14H,1-9H2/t13-,14+/m0/s1
• InChIKey: IVGDIZBCEGGHQK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[4-(1,2,4-triazol-1-yl)butanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0078917
• LogD (pH = 7.4): -2.007649
• Log P: -2.0076458
• 摩尔折射率: 103.9528 cm^3
• 极化性: 36.607574 Å^3
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.8
• LOG S: -1.75
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 5