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

• ChemBase编号: 360684
• 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](N(Cc3c(nn(c3)C)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cn1nc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O2S/c1-15-17(11-21(2)20-15)12-23-9-8-22(10-16-6-4-3-5-7-16)18-13-26(24,25)14-19(18)23/h3-7,11,18-19H,8-10,12-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: FPGRNYGJNMGJOG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]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): 0.08957646
• LogD (pH = 7.4): 0.80170864
• Log P: 0.8253564
• 摩尔折射率: 113.7005 cm^3
• 极化性: 40.74947 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: 0.36
• LOG S: -1.23
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4