2-[(4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoacetamide

• ChemBase编号: 451671
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)N)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: NC(=O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C14H18N4O4S/c15-13(19)14(20)18-5-4-17(7-10-2-1-3-16-6-10)11-8-23(21,22)9-12(11)18/h1-3,6,11-12H,4-5,7-9H2,(H2,15,19)/t11-,12+/m1/s1
• InChIKey: DXCMSNLTSMUCOL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoacetamide
• IUPAC传统名: 2-[(4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoacetamide
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-(3-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.286956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3187687
• LogD (pH = 7.4): -2.296761
• Log P: -2.2964735
• 摩尔折射率: 81.3244 cm^3
• 极化性: 32.774128 Å^3
• 极化表面积: 113.67 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: 6
• 质子供体: 1
• Log P: -2.54
• LOG S: 0.47
• 极化表面积: 113.67 Å^2
• 可自由旋转的化学键: 3