(4aS,7aR)-1-(4-methyl-2-oxopentanoyl)-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 446611
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)C(=O)CC(C)C)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C18H23N3O5S/c1-12(2)9-16(22)18(24)21-8-7-20(14-10-27(25,26)11-15(14)21)17(23)13-5-3-4-6-19-13/h3-6,12,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: XYXJXCXBSBPNMJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methyl-2-oxopentanoyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methyl-2-oxopentanoyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.014649144
• LogD (pH = 7.4): 0.014664087
• Log P: 0.014664278
• 摩尔折射率: 96.7869 cm^3
• 极化性: 38.487137 Å^3
• 极化表面积: 104.72 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: 6
• 质子供体: 0
• Log P: -1.5
• LOG S: -2.1
• 极化表面积: 104.72 Å^2
• 可自由旋转的化学键: 4