(4aS,7aR)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 651283
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(ncc3)CC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C16H26N4O3S/c1-3-6-18-8-9-20(14-12-24(22,23)11-13(14)18)16(21)10-19-7-5-17-15(19)4-2/h5,7,13-14H,3-4,6,8-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: UIPMNAFKMMZZQP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.731376
• LogD (pH = 7.4): -0.6532951
• Log P: -0.47321385
• 摩尔折射率: 90.9422 cm^3
• 极化性: 36.503765 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 0.36
• LOG S: -2.09
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5