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

• ChemBase编号: 414218
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-11(2)13-6-5-12(16(21)19(13)4)17(22)20-8-7-18(3)14-9-25(23,24)10-15(14)20/h5-6,11,14-15H,7-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: IFXGPWLNQDSYSZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-isopropyl-1-methyl-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93259716
• LogD (pH = 7.4): -0.8169243
• Log P: -0.81523097
• 摩尔折射率: 96.4389 cm^3
• 极化性: 37.54363 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.84
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 2