(4aR,7aS)-1-ethyl-4-[4-(trifluoromethyl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 858462
• 分子式: C16H19F3N2O3S
• 平均质量: 376.3938696
• 单一同位素质量: 376.10684814
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(C(F)(F)F)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3S/c1-2-20-7-8-21(14-10-25(23,24)9-13(14)20)15(22)11-3-5-12(6-4-11)16(17,18)19/h3-6,13-14H,2,7-10H2,1H3/t13-,14+/m1/s1
• InChIKey: XESNNAONFWDTPF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9995732
• LogD (pH = 7.4): 1.1309447
• Log P: 1.1329052
• 摩尔折射率: 86.6444 cm^3
• 极化性: 33.36087 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.98
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3