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

• ChemBase编号: 499869
• 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(cc3C)C)C)CCN2Cc2ncc[nH]2)C1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H28N4O2S/c1-14-8-15(2)17(16(3)9-14)10-23-6-7-24(11-20-21-4-5-22-20)19-13-27(25,26)12-18(19)23/h4-5,8-9,18-19H,6-7,10-13H2,1-3H3,(H,21,22)/t18-,19+/m1/s1
• InChIKey: NUKNYZCSRWSJNJ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.266505
• LogD (pH = 7.4): 1.6906723
• Log P: 1.7610868
• 摩尔折射率: 107.611 cm^3
• 极化性: 42.52757 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: 1.84
• LOG S: -2.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4