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

• ChemBase编号: 664713
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)CC)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O3S/c1-2-14-3-5-15(6-4-14)19(24)23-8-7-22(10-16-9-20-13-21-16)17-11-27(25,26)12-18(17)23/h3-6,9,13,17-18H,2,7-8,10-12H2,1H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: BPJZJOKJAJYSIA-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10814713
• LogD (pH = 7.4): 0.5161266
• Log P: 0.5437138
• 摩尔折射率: 102.6095 cm^3
• 极化性: 40.33378 Å^3
• 极化表面积: 86.37 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: 1
• Log P: -0.07
• LOG S: -3.28
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4