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

• ChemBase编号: 858832
• 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)CCn3ncc(c3)C)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N6O3S/c1-13-6-20-22(8-13)3-2-17(24)23-5-4-21(9-14-7-18-12-19-14)15-10-27(25,26)11-16(15)23/h6-8,12,15-16H,2-5,9-11H2,1H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: AEDWSEGZKPFAHQ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0677676
• LogD (pH = 7.4): -1.4431859
• Log P: -1.4155817
• 摩尔折射率: 110.4397 cm^3
• 极化性: 39.25682 Å^3
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.45
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 5