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

• ChemBase编号: 773774
• 分子式: C16H20F3N3O3S
• 平均质量: 391.4085096
• 单一同位素质量: 391.11774718
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC(F)(F)F)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3N3O3S/c17-16(18,19)4-1-15(23)22-8-7-21(9-12-2-5-20-6-3-12)13-10-26(24,25)11-14(13)22/h2-3,5-6,13-14H,1,4,7-11H2/t13-,14+/m1/s1
• InChIKey: RXARIXKBKGRNAJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyridin-4-ylmethyl)-4-(4,4,4-trifluorobutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyridin-4-ylmethyl)-4-(4,4,4-trifluorobutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(4-pyridinylmethyl)-4-(4,4,4-trifluorobutanoyl)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): -0.18352002
• LogD (pH = 7.4): -0.11480777
• Log P: -0.11385892
• 摩尔折射率: 87.7185 cm^3
• 极化性: 34.56614 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 0.27
• LOG S: -2.29
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5