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

• ChemBase编号: 764727
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(=O)[nH]c(c3)CC)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-4-14-7-13(8-17(22)19-14)18(23)21-6-5-20(9-12(2)3)15-10-26(24,25)11-16(15)21/h7-8,12,15-16H,4-6,9-11H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: INZUKOQBIQOWQT-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.825834
• LogD (pH = 7.4): -0.32410353
• Log P: -0.3117659
• 摩尔折射率: 100.7397 cm^3
• 极化性: 39.376568 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.55
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4