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

• ChemBase编号: 435126
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nn(c(=O)cc3)C)CCN([C@@H]2C1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H22N4O5S/c1-3-4-15(22)19-7-8-20(13-10-26(24,25)9-12(13)19)16(23)11-5-6-14(21)18(2)17-11/h5-6,12-13H,3-4,7-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: UDOZIKNTWVGZBM-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butanoyl-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-butanoyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-{[(4aS*,7aR*)-4-butyryl-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): -1.4742088
• LogD (pH = 7.4): -1.4742085
• Log P: -1.4742085
• 摩尔折射率: 93.236 cm^3
• 极化性: 36.47435 Å^3
• 极化表面积: 107.43 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: 0
• Log P: -2.13
• LOG S: -1.48
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 3