2-[(4aR,7aS)-4-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 519054
• 分子式: C17H27N5O4S
• 平均质量: 397.49238
• 单一同位素质量: 397.17837537
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(c(nc3)C)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C17H27N5O4S/c1-12-13(2)21(11-18-12)8-17(24)22-6-5-20(7-16(23)19(3)4)14-9-27(25,26)10-15(14)22/h11,14-15H,5-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: LNLAOJSNJPMSTO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[2-(4,5-dimethylimidazol-1-yl)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6859808
• LogD (pH = 7.4): -2.8751917
• Log P: -2.7268205
• 摩尔折射率: 100.0434 cm^3
• 极化性: 39.53738 Å^3
• 极化表面积: 95.82 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: 6
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.84
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 4