(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-(4,4,4-trifluorobutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 789558
• 分子式: C14H19F3N4O3S
• 平均质量: 380.3858696
• 单一同位素质量: 380.11299615
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC(F)(F)F)CCN([C@@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)CCC(F)(F)F
• InChI: InChI=1S/C14H19F3N4O3S/c15-14(16,17)2-1-13(22)21-6-5-20(7-12-18-3-4-19-12)10-8-25(23,24)9-11(10)21/h3-4,10-11H,1-2,5-9H2,(H,18,19)/t10-,11+/m1/s1
• InChIKey: CWYCUAMTCDRTTJ-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5776628
• LogD (pH = 7.4): -0.9668034
• Log P: -0.94149005
• 摩尔折射率: 82.1572 cm^3
• 极化性: 32.401073 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.5
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5