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

• ChemBase编号: 826032
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncoc3CC)CCN([C@@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H21N5O4S/c1-2-13-15(19-10-25-13)16(22)21-6-5-20(7-14-17-3-4-18-14)11-8-26(23,24)9-12(11)21/h3-4,10-12H,2,5-9H2,1H3,(H,17,18)/t11-,12+/m1/s1
• InChIKey: PKKCHRDFKGLCAV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(1H-imidazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(1H-imidazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-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): -2.0087879
• LogD (pH = 7.4): -1.3980553
• Log P: -1.3727562
• 摩尔折射率: 92.8276 cm^3
• 极化性: 36.44791 Å^3
• 极化表面积: 112.4 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: 7
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.17
• 极化表面积: 112.4 Å^2
• 可自由旋转的化学键: 4