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

• ChemBase编号: 750231
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(Cn4nccc4)ccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H22N4O3S/c1-20-8-9-22(17-13-26(24,25)12-16(17)20)18(23)15-5-2-4-14(10-15)11-21-7-3-6-19-21/h2-7,10,16-17H,8-9,11-13H2,1H3/t16-,17+/m1/s1
• InChIKey: MXLOGHVVFBHTIR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[3-(pyrazol-1-ylmethyl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]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): -0.036331322
• LogD (pH = 7.4): 0.049372535
• Log P: 0.05058194
• 摩尔折射率: 109.4381 cm^3
• 极化性: 38.489727 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: -0.73
• LOG S: -2.62
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3