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

• ChemBase编号: 695526
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC2)CC(C)C)CS(=O)(=O)C3)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C18H27N3O4S/c1-11(2)8-20-5-6-21(15-10-26(24,25)9-14(15)20)18(23)16-12(3)7-13(4)19-17(16)22/h7,11,14-15H,5-6,8-10H2,1-4H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: RABCTVGEUZQJCW-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9528036
• LogD (pH = 7.4): -0.45105332
• Log P: -0.4387378
• 摩尔折射率: 100.5728 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.29
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3