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

• ChemBase编号: 449287
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(Cn2nccc2)cccc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H24N4O2S/c1-20-9-10-21(18-14-25(23,24)13-17(18)20)11-15-5-2-3-6-16(15)12-22-8-4-7-19-22/h2-8,17-18H,9-14H2,1H3/t17-,18+/m1/s1
• InChIKey: GLUNVQBXWSQOSZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[2-(1H-pyrazol-1-ylmethyl)benzyl]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): -0.22191514
• LogD (pH = 7.4): 0.6560337
• Log P: 0.6939863
• 摩尔折射率: 109.109 cm^3
• 极化性: 38.989563 Å^3
• 极化表面积: 58.44 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: 0.08
• LOG S: -0.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4