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

• ChemBase编号: 381054
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ccccc3)CCN2Cc2n(cnn2)CC)C1
• Canonical SMILES: CCn1cnnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O2S/c1-2-21-14-19-20-18(21)11-23-9-8-22(10-15-6-4-3-5-7-15)16-12-26(24,25)13-17(16)23/h3-7,14,16-17H,2,8-13H2,1H3/t16-,17+/m1/s1
• InChIKey: BDBUDGJXSCWLJW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]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): -0.6984953
• LogD (pH = 7.4): -0.17240964
• Log P: -0.15914498
• 摩尔折射率: 102.3489 cm^3
• 极化性: 39.967644 Å^3
• 极化表面积: 71.33 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: 0.75
• LOG S: -1.57
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5