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

• ChemBase编号: 826493
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc(cc3)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1ccn(n1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N6O3S/c1-12-3-4-22(20-12)8-17(24)23-6-5-21(7-14-13(2)18-11-19-14)15-9-27(25,26)10-16(15)23/h3-4,11,15-16H,5-10H2,1-2H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: QZLSRBAWKYYZGB-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8289254
• LogD (pH = 7.4): -2.1097817
• Log P: -2.0647461
• 摩尔折射率: 110.2818 cm^3
• 极化性: 39.18117 Å^3
• 极化表面积: 104.19 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: 6
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.7
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4