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

• ChemBase编号: 861119
• 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(CC)cccc3)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: CCc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H28N4O2S/c1-3-16-6-4-5-7-17(16)10-23-8-9-24(11-18-15(2)21-14-22-18)20-13-27(25,26)12-19(20)23/h4-7,14,19-20H,3,8-13H2,1-2H3,(H,21,22)/t19-,20+/m0/s1
• InChIKey: UXTUGWBVQLWRTH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-ethylphenyl)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-ethylphenyl)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-ethylbenzyl)-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): -0.3550882
• LogD (pH = 7.4): 1.0757377
• Log P: 1.1570176
• 摩尔折射率: 107.2716 cm^3
• 极化性: 42.604046 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.9
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5