(4aR,7aS)-1-butanoyl-4-[(3-chloro-4-fluorophenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 721322
• 分子式: C17H22ClFN2O3S
• 平均质量: 388.8845832
• 单一同位素质量: 388.10236947
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CCC)CCN([C@H]2C1)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H22ClFN2O3S/c1-2-3-17(22)21-7-6-20(15-10-25(23,24)11-16(15)21)9-12-4-5-14(19)13(18)8-12/h4-5,8,15-16H,2-3,6-7,9-11H2,1H3/t15-,16+/m0/s1
• InChIKey: SHEBVPZPIVCOSS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butanoyl-4-[(3-chloro-4-fluorophenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-butanoyl-4-[(3-chloro-4-fluorophenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-butyryl-4-(3-chloro-4-fluorobenzyl)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): 1.6522954
• LogD (pH = 7.4): 1.6602956
• Log P: 1.6603986
• 摩尔折射率: 94.1133 cm^3
• 极化性: 37.696095 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.08
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4