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

• ChemBase编号: 423592
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1C)C)C1CC1
• InChI: InChI=1S/C16H24N4O3S/c1-11-13(7-17-18(11)2)8-19-5-6-20(16(21)12-3-4-12)15-10-24(22,23)9-14(15)19/h7,12,14-15H,3-6,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: YYPNGEBHGUMQAS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)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): -0.87228787
• LogD (pH = 7.4): -0.8248741
• Log P: -0.82423496
• 摩尔折射率: 101.3165 cm^3
• 极化性: 35.70125 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.53
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3