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

• ChemBase编号: 224707
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H23N3O3S/c1-11(22)12-5-4-6-13(9-12)19-16(23)8-3-2-7-15-17-14(10-25-15)20-18(24)21-17/h4-6,9,14-15,17H,2-3,7-8,10H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15-,17-/m0/s1
• InChIKey: FKPQHDORXZXHJN-ZOBUZTSGSA-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-(3-acetylphenyl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(3-acetylphenyl)pentanamide

登记号

• PubChem SID: 164280617
• PubChem CID: 25389599

理论计算性质

• Acid pKa: 13.228172
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.311373
• LogD (pH = 7.4): 1.3113725
• Log P: 1.3113731
• 摩尔折射率: 98.731 cm^3
• 极化性: 37.650677 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7
• 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