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

• ChemBase编号: 816999
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(n(nc1)C)C1CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C15H24N4O2S/c1-17-5-6-19(14-10-22(20,21)9-13(14)17)8-12-7-16-18(2)15(12)11-3-4-11/h7,11,13-14H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: AGRVBCUGNKQSTR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-cyclopropyl-1-methyl-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-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-methyloctahydrothieno[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): -1.101313
• LogD (pH = 7.4): -0.42822784
• Log P: -0.4071562
• 摩尔折射率: 96.8395 cm^3
• 极化性: 34.133556 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: -0.65
• LOG S: -0.003
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3