(4aS,7aR)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 696091
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c2c(ccc(c2)C)C)n[nH]c1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C19H26N4O2S/c1-13-4-5-14(2)16(8-13)19-15(9-20-21-19)10-23-7-6-22(3)17-11-26(24,25)12-18(17)23/h4-5,8-9,17-18H,6-7,10-12H2,1-3H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: ZWRRCYPGETVBSA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.486512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.023886
• LogD (pH = 7.4): 1.8709345
• Log P: 1.9057555
• 摩尔折射率: 104.127 cm^3
• 极化性: 42.110577 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.27
• LOG S: -2.01
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3