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

• ChemBase编号: 592149
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc([nH]c3)CCCC)CCN2CC(C)C)C1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H32N4O2S/c1-4-5-6-18-19-9-15(20-18)11-22-8-7-21(10-14(2)3)16-12-25(23,24)13-17(16)22/h9,14,16-17H,4-8,10-13H2,1-3H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: IMAMJCUPOCOMFU-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.629804
• LogD (pH = 7.4): 1.3102341
• Log P: 1.461696
• 摩尔折射率: 100.0394 cm^3
• 极化性: 40.457947 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.53
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7