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

• ChemBase编号: 334771
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nn(c(=O)cc3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-12(2)6-7-20-8-9-21(15-11-26(24,25)10-14(15)20)17(23)13-4-5-16(22)19(3)18-13/h4-6,14-15H,7-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: YJVDQDAHSMMEFD-CABCVRRESA-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methyl-6-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5893089
• LogD (pH = 7.4): -0.4864438
• Log P: -0.48496127
• 摩尔折射率: 98.8551 cm^3
• 极化性: 38.2896 Å^3
• 极化表面积: 90.36 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: -0.68
• LOG S: -2.7
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3