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

• ChemBase编号: 616397
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(ccc1)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(n1)C
• InChI: InChI=1S/C16H25N3O3S/c1-13-4-3-5-14(17-13)10-19-7-6-18(8-9-22-2)15-11-23(20,21)12-16(15)19/h3-5,15-16H,6-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: SJXWRORZLXAVKU-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.0633223
• LogD (pH = 7.4): -0.5226931
• Log P: -0.51015276
• 摩尔折射率: 88.5489 cm^3
• 极化性: 36.083313 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
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: -0.94
• LOG S: 0.47
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6