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

• ChemBase编号: 345952
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c[nH]c(=O)cc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C16H23N3O4S/c1-11(2)8-18-5-6-19(14-10-24(22,23)9-13(14)18)16(21)12-3-4-15(20)17-7-12/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: KCWGIWIACMSHDQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-(6-oxo-1H-pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.55043
• LogD (pH = 7.4): -1.048837
• Log P: -1.036361
• 摩尔折射率: 90.3966 cm^3
• 极化性: 35.71189 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.39
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3