(4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 697880
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cn(nc3)CC)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-22-10-15(8-19-22)9-20-6-7-21(11-16-5-4-14(2)25-16)18-13-26(23,24)12-17(18)20/h4-5,8,10,17-18H,3,6-7,9,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: GQJMBZDMGKMVNR-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-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[(5-methyl-2-furyl)methyl]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): -0.095470734
• LogD (pH = 7.4): 0.30222073
• Log P: 0.31060222
• 摩尔折射率: 111.3982 cm^3
• 极化性: 39.488144 Å^3
• 极化表面积: 71.58 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: 0.05
• LOG S: -0.99
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5