5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-4-yl)pentanamide

• ChemBase编号: 224666
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccncc1
• Canonical SMILES: O=C(Nc1ccncc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C15H20N4O2S/c20-13(17-10-5-7-16-8-6-10)4-2-1-3-12-14-11(9-22-12)18-15(21)19-14/h5-8,11-12,14H,1-4,9H2,(H,16,17,20)(H2,18,19,21)/t11-,12-,14-/m0/s1
• InChIKey: YCFRTUATQMPLHW-OBJOEFQTSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-4-yl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-4-yl)pentanamide

登记号

• PubChem SID: 164280576
• PubChem CID: 52715232

理论计算性质

• Acid pKa: 13.134891
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.20667395
• LogD (pH = 7.4): 0.5289838
• Log P: 0.5360531
• 摩尔折射率: 86.1713 cm^3
• 极化性: 33.02299 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds