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

• ChemBase编号: 846560
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nn(c(=O)cc3)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C15H20N4O5S/c1-3-13(20)18-6-7-19(12-9-25(23,24)8-11(12)18)15(22)10-4-5-14(21)17(2)16-10/h4-5,11-12H,3,6-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: OHRNFUNDSYECGP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[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): -1.9187775
• LogD (pH = 7.4): -1.9187772
• Log P: -1.9187772
• 摩尔折射率: 88.635 cm^3
• 极化性: 34.65303 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.66
• LOG S: -0.92
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 2