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

• ChemBase编号: 623770
• 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)C(C)C)CCN([C@H]2C1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-4-18-6-5-17-15(18)9-19-7-8-20(16(21)12(2)3)14-11-24(22,23)10-13(14)19/h5-6,12-14H,4,7-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NGBPYRLMZBNABC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-isobutyryloctahydrothieno[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): -0.99354583
• LogD (pH = 7.4): -0.46984437
• Log P: -0.45274997
• 摩尔折射率: 90.9927 cm^3
• 极化性: 36.499977 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4