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

• ChemBase编号: 480556
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CCCC)CCN([C@H]2C1)Cc1n(ccn1)CC
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1CC
• InChI: InChI=1S/C17H28N4O3S/c1-3-5-6-17(22)21-10-9-20(11-16-18-7-8-19(16)4-2)14-12-25(23,24)13-15(14)21/h7-8,14-15H,3-6,9-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: PTYKBRNVFPCZPV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-pentanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-pentanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-pentanoyloctahydrothieno[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): -0.64746904
• LogD (pH = 7.4): -0.12369728
• Log P: -0.10659893
• 摩尔折射率: 95.6202 cm^3
• 极化性: 38.333347 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6