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

• ChemBase编号: 224475
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C15H25N3O2S/c19-13(16-10-5-1-2-6-10)8-4-3-7-12-14-11(9-21-12)17-15(20)18-14/h10-12,14H,1-9H2,(H,16,19)(H2,17,18,20)/t11-,12-,14-/m0/s1
• InChIKey: OQHPHPDMGYINRQ-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-cyclopentylpentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-cyclopentylpentanamide

登记号

• PubChem SID: 164280385
• PubChem CID: 34366349

理论计算性质

• Acid pKa: 13.432445
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.0908543
• LogD (pH = 7.4): 1.0908586
• Log P: 1.0908589
• 摩尔折射率: 83.183 cm^3
• 极化性: 32.812836 Å^3
• 极化表面积: 70.23 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