(4aR,7aS)-1-acetyl-4-[(3,5-dichlorophenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 336356
• 分子式: C15H18Cl2N2O3S
• 平均质量: 377.28602
• 单一同位素质量: 376.04151881
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)C)cc(c1)Cl
• InChI: InChI=1S/C15H18Cl2N2O3S/c1-10(20)19-3-2-18(14-8-23(21,22)9-15(14)19)7-11-4-12(16)6-13(17)5-11/h4-6,14-15H,2-3,7-9H2,1H3/t14-,15+/m0/s1
• InChIKey: AGVOWVSKAJNZCD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(3,5-dichlorophenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(3,5-dichlorophenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(3,5-dichlorobenzyl)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): 0.9700898
• LogD (pH = 7.4): 0.97655374
• Log P: 0.9766368
• 摩尔折射率: 89.4738 cm^3
• 极化性: 36.198082 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.47
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2