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

• ChemBase编号: 224474
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1nccc(c1)C
• Canonical SMILES: O=C(Nc1nccc(c1)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H22N4O2S/c1-10-6-7-17-13(8-10)19-14(21)5-3-2-4-12-15-11(9-23-12)18-16(22)20-15/h6-8,11-12,15H,2-5,9H2,1H3,(H,17,19,21)(H2,18,20,22)/t11-,12-,15-/m0/s1
• InChIKey: ZWGVFEYLHZPXBM-HUBLWGQQSA-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-(4-methylpyridin-2-yl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(4-methylpyridin-2-yl)pentanamide

登记号

• PubChem SID: 164280384
• PubChem CID: 51052404

理论计算性质

• Acid pKa: 12.075705
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5616269
• LogD (pH = 7.4): 1.6427733
• Log P: 1.643932
• 摩尔折射率: 91.526 cm^3
• 极化性: 34.785923 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