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

• ChemBase编号: 778694
• 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(cc(n2nccc2)cc1)C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C18H24N4O2S/c1-14-10-16(22-7-3-6-19-22)5-4-15(14)11-21-9-8-20(2)17-12-25(23,24)13-18(17)21/h3-7,10,17-18H,8-9,11-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FBDZHBXZDWJILP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[2-methyl-4-(1H-pyrazol-1-yl)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): 0.059896212
• LogD (pH = 7.4): 1.0841501
• Log P: 1.140893
• 摩尔折射率: 98.9959 cm^3
• 极化性: 39.665222 Å^3
• 极化表面积: 58.44 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: 0.71
• LOG S: -1.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3