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

• ChemBase编号: 413994
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(CC)cccc3)CCN2Cc2ccncc2)C1
• Canonical SMILES: CCc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2S/c1-2-18-5-3-4-6-19(18)14-24-12-11-23(13-17-7-9-22-10-8-17)20-15-27(25,26)16-21(20)24/h3-10,20-21H,2,11-16H2,1H3/t20-,21+/m1/s1
• InChIKey: WWKIAJWNFJPRRS-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-ethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-ethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-ethylbenzyl)-4-(4-pyridinylmethyl)octahydrothieno[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): 1.0303963
• LogD (pH = 7.4): 1.9636722
• Log P: 2.0064437
• 摩尔折射率: 107.6909 cm^3
• 极化性: 43.12512 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -0.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5