(4aR,7aS)-1-acetyl-4-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 705316
• 分子式: C14H18N4O5S
• 平均质量: 354.38152
• 单一同位素质量: 354.0997907
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nn(c(=O)cc3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C14H18N4O5S/c1-9(19)17-5-6-18(12-8-24(22,23)7-11(12)17)14(21)10-3-4-13(20)16(2)15-10/h3-4,11-12H,5-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: LCZQGXLLMHACPW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-{[(4aS*,7aR*)-4-acetyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6193132
• LogD (pH = 7.4): -2.619313
• Log P: -2.619313
• 摩尔折射率: 84.0081 cm^3
• 极化性: 32.833923 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -3.19
• LOG S: -0.37
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 1