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

• ChemBase编号: 579624
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(ccc(c3)C)C)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H28N4O2S/c1-14-4-5-15(2)17(8-14)9-23-6-7-24(10-18-16(3)21-13-22-18)20-12-27(25,26)11-19(20)23/h4-5,8,13,19-20H,6-7,9-12H2,1-3H3,(H,21,22)/t19-,20+/m0/s1
• InChIKey: BCUUJKIWHSLYFB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-dimethylbenzyl)-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): -0.3251901
• LogD (pH = 7.4): 1.140702
• Log P: 1.2258703
• 摩尔折射率: 107.7118 cm^3
• 极化性: 42.527527 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: 0.95
• LOG S: -1.84
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4