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

• ChemBase编号: 584021
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n(ccn1)CC)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1CC
• InChI: InChI=1S/C15H26N4O2S/c1-3-6-18-8-9-19(10-15-16-5-7-17(15)4-2)14-12-22(20,21)11-13(14)18/h5,7,13-14H,3-4,6,8-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: VTFUUPNEMOQUPR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): -1.3770503
• LogD (pH = 7.4): -0.098896295
• Log P: -0.043836094
• 摩尔折射率: 86.7927 cm^3
• 极化性: 34.940228 Å^3
• 极化表面积: 58.44 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: 0.69
• LOG S: -1.16
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5