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

• ChemBase编号: 358634
• 分子式: C13H16ClFN2O4S2
• 平均质量: 382.8585432
• 单一同位素质量: 382.0224049
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C)c1c(cc(cc1)F)Cl
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C13H16ClFN2O4S2/c1-16-4-5-17(12-8-22(18,19)7-11(12)16)23(20,21)13-3-2-9(15)6-10(13)14/h2-3,6,11-12H,4-5,7-8H2,1H3/t11-,12+/m1/s1
• InChIKey: LUFBRQKBURUMFA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-chloro-4-fluorobenzenesulfonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-chloro-4-fluorobenzenesulfonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-chloro-4-fluorophenyl)sulfonyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38285625
• LogD (pH = 7.4): 0.4001607
• Log P: 0.40038586
• 摩尔折射率: 84.0228 cm^3
• 极化性: 34.546337 Å^3
• 极化表面积: 74.76 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.14
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 1