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

• ChemBase编号: 429416
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ncc(cc3)CC)CCN2Cc2ncc[nH]2)C1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H25N5O2S/c1-2-14-3-4-15(21-9-14)10-22-7-8-23(11-18-19-5-6-20-18)17-13-26(24,25)12-16(17)22/h3-6,9,16-17H,2,7-8,10-13H2,1H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: CUWLCFIYHCFWOZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-ethylpyridin-2-yl)methyl]-4-(1H-imidazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-ethylpyridin-2-yl)methyl]-4-(1H-imidazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-ethyl-2-pyridinyl)methyl]-4-(1H-imidazol-2-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.618166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6775887
• LogD (pH = 7.4): 0.015828982
• Log P: 0.042612173
• 摩尔折射率: 99.4505 cm^3
• 极化性: 39.95195 Å^3
• 极化表面积: 82.19 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: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: 0.41
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5