(4aS,7aR)-1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 508780
• 分子式: C15H20ClN3O4S
• 平均质量: 373.855
• 单一同位素质量: 373.08630482
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C15H20ClN3O4S/c1-8-12(14(20)17-9(2)13(8)16)15(21)19-5-4-18(3)10-6-24(22,23)7-11(10)19/h10-11H,4-7H2,1-3H3,(H,17,20)/t10-,11+/m1/s1
• InChIKey: JYYCBKKRSYMQLY-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2918361
• LogD (pH = 7.4): -1.1781887
• Log P: -1.1744446
• 摩尔折射率: 91.5448 cm^3
• 极化性: 35.78018 Å^3
• 极化表面积: 86.79 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: 1
• Log P: -0.86
• LOG S: -2.5
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1