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

• ChemBase编号: 839212
• 分子式: C15H20ClFN2O2S
• 平均质量: 346.8479032
• 单一同位素质量: 346.09180479
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(cc1)F)Cl)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H20ClFN2O2S/c1-2-18-5-6-19(15-10-22(20,21)9-14(15)18)8-11-3-4-13(17)12(16)7-11/h3-4,7,14-15H,2,5-6,8-10H2,1H3/t14-,15+/m1/s1
• InChIKey: HIAGQINSBVHEDU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-chloro-4-fluorophenyl)methyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-chloro-4-fluorophenyl)methyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-chloro-4-fluorobenzyl)-4-ethyloctahydrothieno[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): 0.86991656
• LogD (pH = 7.4): 1.6188595
• Log P: 1.6452076
• 摩尔折射率: 85.3628 cm^3
• 极化性: 34.283104 Å^3
• 极化表面积: 40.62 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: 1.64
• LOG S: -2.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3