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

• ChemBase编号: 635167
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(c[nH]3)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)c1[nH]cc(n1)C
• InChI: InChI=1S/C15H23N5O4S/c1-10-6-16-14(17-10)15(22)20-5-4-19(7-13(21)18(2)3)11-8-25(23,24)9-12(11)20/h6,11-12H,4-5,7-9H2,1-3H3,(H,16,17)/t11-,12+/m1/s1
• InChIKey: VLVVKHKPDQFOKQ-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.231118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6004536
• LogD (pH = 7.4): -2.5930705
• Log P: -2.5929134
• 摩尔折射率: 90.6458 cm^3
• 极化性: 35.764893 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.95
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 3