(4aS,7aR)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 647887
• 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)C(C)C)CCN([C@H]2C1)Cc1c(F)cccc1Cl
• Canonical SMILES: CC(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H22ClFN2O3S/c1-11(2)17(22)21-7-6-20(15-9-25(23,24)10-16(15)21)8-12-13(18)4-3-5-14(12)19/h3-5,11,15-16H,6-10H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PHAZCEKDNFFFQL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chloro-6-fluorobenzyl)-4-isobutyryloctahydrothieno[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): 1.7539644
• LogD (pH = 7.4): 1.7587547
• Log P: 1.7588162
• 摩尔折射率: 94.0868 cm^3
• 极化性: 37.67736 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: 1.67
• LOG S: -3.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3