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

• ChemBase编号: 224790
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1c(O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H21N3O3S/c20-12-6-2-1-5-10(12)17-14(21)8-4-3-7-13-15-11(9-23-13)18-16(22)19-15/h1-2,5-6,11,13,15,20H,3-4,7-9H2,(H,17,21)(H2,18,19,22)/t11-,13-,15-/m0/s1
• InChIKey: TVZJJWGVJKFQSV-WHOFXGATSA-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-(2-hydroxyphenyl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-hydroxyphenyl)pentanamide

登记号

• PubChem SID: 164280700
• PubChem CID: 52905318

理论计算性质

• Acid pKa: 8.787857
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.4499379
• LogD (pH = 7.4): 1.4328506
• Log P: 1.4501603
• 摩尔折射率: 90.3091 cm^3
• 极化性: 34.530815 Å^3
• 极化表面积: 90.46 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