(4aR,7aS)-1-cyclobutanecarbonyl-4-[(5-ethylpyridin-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 554439
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H27N3O3S/c1-2-14-6-7-16(20-10-14)11-21-8-9-22(19(23)15-4-3-5-15)18-13-26(24,25)12-17(18)21/h6-7,10,15,17-18H,2-5,8-9,11-13H2,1H3/t17-,18+/m0/s1
• InChIKey: CELWNVWKZRDLBD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(5-ethylpyridin-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(5-ethylpyridin-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(5-ethyl-2-pyridinyl)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): 0.75853926
• LogD (pH = 7.4): 0.8139444
• Log P: 0.81470186
• 摩尔折射率: 98.8275 cm^3
• 极化性: 39.87377 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.51
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4