propan-2-yl (4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 655367
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)OC(C)C)CCN2c2ncccn2)C1
• Canonical SMILES: CC(OC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C14H20N4O4S/c1-10(2)22-14(19)18-7-6-17(13-15-4-3-5-16-13)11-8-23(20,21)9-12(11)18/h3-5,10-12H,6-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: KLWVMNASCAWWEU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: isopropyl (4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: isopropyl (4aS*,7aR*)-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.081328414
• LogD (pH = 7.4): 0.083121404
• Log P: 0.083144315
• 摩尔折射率: 83.1514 cm^3
• 极化性: 32.844265 Å^3
• 极化表面积: 92.7 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: 0
• Log P: 0.7
• LOG S: -2.28
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3