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

• ChemBase编号: 667014
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)n(ccc3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C15H19N3O5S/c1-10(19)17-6-7-18(13-9-24(22,23)8-12(13)17)15(21)11-4-3-5-16(2)14(11)20/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: RJVXWGFOTIEXEC-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6779053
• LogD (pH = 7.4): -2.6779046
• Log P: -2.6779046
• 摩尔折射率: 85.8954 cm^3
• 极化性: 33.64557 Å^3
• 极化表面积: 95.07 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: 5
• 质子供体: 0
• Log P: -2.47
• LOG S: -0.98
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 1