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

• ChemBase编号: 676245
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(CC(C)(C)C)CCN2Cc2cnccc2)C1
• Canonical SMILES: CC(CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)(C)C
• InChI: InChI=1S/C17H27N3O2S/c1-17(2,3)13-20-8-7-19(10-14-5-4-6-18-9-14)15-11-23(21,22)12-16(15)20/h4-6,9,15-16H,7-8,10-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: YWUXMWGDRXAZEO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,2-dimethylpropyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,2-dimethylpropyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,2-dimethylpropyl)-4-(3-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): -0.2349688
• LogD (pH = 7.4): 0.8752892
• Log P: 0.9462847
• 摩尔折射率: 91.5784 cm^3
• 极化性: 37.293045 Å^3
• 极化表面积: 53.51 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: 0.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4