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

• ChemBase编号: 573518
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnccc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C15H23N3O3S/c1-21-8-7-17-5-6-18(10-13-3-2-4-16-9-13)15-12-22(19,20)11-14(15)17/h2-4,9,14-15H,5-8,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: ZMXRQZGRAAVOQQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3289939
• LogD (pH = 7.4): -0.73918194
• Log P: -0.7229948
• 摩尔折射率: 84.4796 cm^3
• 极化性: 34.320564 Å^3
• 极化表面积: 62.74 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: 6
• 质子供体: 0
• Log P: -1.4
• LOG S: 0.49
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5