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

• ChemBase编号: 224471
• 分子式: C17H20F3N3O3S
• 平均质量: 403.4192096
• 单一同位素质量: 403.11774718
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H20F3N3O3S/c18-17(19,20)26-11-7-5-10(6-8-11)21-14(24)4-2-1-3-13-15-12(9-27-13)22-16(25)23-15/h5-8,12-13,15H,1-4,9H2,(H,21,24)(H2,22,23,25)/t12-,13-,15-/m0/s1
• InChIKey: WWUDAXRNVWUVSR-YDHLFZDLSA-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-(trifluoromethoxy)phenyl]pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide

登记号

• PubChem SID: 164280381
• PubChem CID: 34362325

理论计算性质

• Acid pKa: 13.352534
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.184837
• LogD (pH = 7.4): 3.1848366
• Log P: 3.184837
• 摩尔折射率: 91.3985 cm^3
• 极化性: 35.829132 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8
• 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