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

• ChemBase编号: 326229
• 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(Cc3cn(nc3)CC)CCN2Cc2ncccc2)C1
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O2S/c1-2-23-11-15(9-20-23)10-21-7-8-22(12-16-5-3-4-6-19-16)18-14-26(24,25)13-17(18)21/h3-6,9,11,17-18H,2,7-8,10,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: IXYSXRLJDSJBNN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-2-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): -0.3061746
• LogD (pH = 7.4): -0.08895082
• Log P: -0.085406296
• 摩尔折射率: 111.1785 cm^3
• 极化性: 39.940853 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: -1.06
• LOG S: 0.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5