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

• ChemBase编号: 457929
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ncc[nH]3)CCN2Cc2c(c(c(cc2)C)F)C)C1
• Canonical SMILES: Cc1ccc(c(c1F)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H25FN4O2S/c1-13-3-4-15(14(2)19(13)20)9-23-7-8-24(10-18-21-5-6-22-18)17-12-27(25,26)11-16(17)23/h3-6,16-17H,7-12H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: AGUZHJHVLZNMTD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-fluoro-2,4-dimethylbenzyl)-4-(1H-imidazol-2-ylmethyl)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): 0.4709902
• LogD (pH = 7.4): 1.3580686
• Log P: 1.3903674
• 摩尔折射率: 102.7862 cm^3
• 极化性: 40.452736 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: 1.43
• LOG S: -2.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4