(4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 375216
• 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)c3cc(n[nH]3)C(C)C)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H24N6O3S/c1-11(2)13-5-14(21-20-13)17(24)23-4-3-22(7-12-6-18-10-19-12)15-8-27(25,26)9-16(15)23/h5-6,10-11,15-16H,3-4,7-9H2,1-2H3,(H,18,19)(H,20,21)/t15-,16+/m1/s1
• InChIKey: OHSPRZVCHCPKLU-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.715019
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4670236
• LogD (pH = 7.4): -0.8448206
• Log P: -0.81519884
• 摩尔折射率: 100.3251 cm^3
• 极化性: 39.053627 Å^3
• 极化表面积: 115.05 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: 2
• Log P: -1.83
• LOG S: -1.81
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 4