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

• ChemBase编号: 482405
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CN(C(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C)C
• InChI: InChI=1S/C15H25N5O3S/c1-17(2)15(21)9-20-7-6-19(8-14-16-4-5-18(14)3)12-10-24(22,23)11-13(12)20/h4-5,12-13H,6-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: GNMYAWLTRCUDDY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.781452
• LogD (pH = 7.4): -2.1806679
• Log P: -2.1615815
• 摩尔折射率: 90.4717 cm^3
• 极化性: 36.197517 Å^3
• 极化表面积: 78.75 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: -1.17
• LOG S: -2.1
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4