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

• ChemBase编号: 744683
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3onc(c3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(c1)C
• InChI: InChI=1S/C15H24N4O4S/c1-11-6-12(23-16-11)7-18-4-5-19(8-15(20)17(2)3)14-10-24(21,22)9-13(14)18/h6,13-14H,4-5,7-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: SRTGNZUUZHDPGI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-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-[(3-methylisoxazol-5-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): -2.025846
• LogD (pH = 7.4): -1.9254795
• Log P: -1.9240373
• 摩尔折射率: 89.2042 cm^3
• 极化性: 35.402683 Å^3
• 极化表面积: 86.96 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: 7
• 质子供体: 0
• Log P: -1.6
• LOG S: -1.74
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4