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

• ChemBase编号: 685733
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(cccc3C)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cc1cccc(c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N2O2S/c1-17-7-6-8-18(2)20(17)14-24-12-11-23(13-19-9-4-3-5-10-19)21-15-27(25,26)16-22(21)24/h3-10,21-22H,11-16H2,1-2H3/t21-,22+/m1/s1
• InChIKey: DVSXUUFFHPOUBD-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(2,6-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[(2,6-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-(2,6-dimethylbenzyl)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): 2.019055
• LogD (pH = 7.4): 3.204764
• Log P: 3.292969
• 摩尔折射率: 110.288 cm^3
• 极化性: 43.957817 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4