(4aR,7aS)-1-(2-methoxyethyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 579661
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nn(c(=O)cc3)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C15H22N4O5S/c1-17-14(20)4-3-11(16-17)15(21)19-6-5-18(7-8-24-2)12-9-25(22,23)10-13(12)19/h3-4,12-13H,5-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: ABKGSRPEWKBLGQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-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-(2-methoxyethyl)-4-(1-methyl-6-oxopyridazine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9820187
• LogD (pH = 7.4): -1.8944222
• Log P: -1.8931829
• 摩尔折射率: 90.7804 cm^3
• 极化性: 35.62214 Å^3
• 极化表面积: 99.59 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: -2.85
• LOG S: -0.78
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 4