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

• ChemBase编号: 467023
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(cc3)C)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H26N4O2S/c1-14-3-5-16(6-4-14)9-22-7-8-23(10-17-15(2)20-13-21-17)19-12-26(24,25)11-18(19)22/h3-6,13,18-19H,7-12H2,1-2H3,(H,20,21)/t18-,19+/m0/s1
• InChIKey: WYIQVOKIZSWUNH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-methylbenzyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5743428
• LogD (pH = 7.4): 0.6477395
• Log P: 0.7124489
• 摩尔折射率: 102.6706 cm^3
• 极化性: 40.76407 Å^3
• 极化表面积: 69.3 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: 0.49
• LOG S: -1.34
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4