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

• ChemBase编号: 531676
• 分子式: C14H16ClFN2O3S
• 平均质量: 346.8048432
• 单一同位素质量: 346.05541928
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)Cl)F)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C14H16ClFN2O3S/c1-17-4-5-18(13-8-22(20,21)7-12(13)17)14(19)10-3-2-9(15)6-11(10)16/h2-3,6,12-13H,4-5,7-8H2,1H3/t12-,13+/m1/s1
• InChIKey: LJWDTRQMUONSLB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-chloro-2-fluorobenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-chloro-2-fluorobenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-chloro-2-fluorobenzoyl)-4-methyloctahydrothieno[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): 0.58285445
• LogD (pH = 7.4): 0.6441551
• Log P: 0.6449954
• 摩尔折射率: 80.9433 cm^3
• 极化性: 32.007824 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.75
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1