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

• ChemBase编号: 224443
• 分子式: C17H26N4O2S2
• 平均质量: 382.54394
• 单一同位素质量: 382.14971809
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1scc(n1)C(C)(C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H26N4O2S2/c1-17(2,3)12-9-25-16(19-12)20-13(22)7-5-4-6-11-14-10(8-24-11)18-15(23)21-14/h9-11,14H,4-8H2,1-3H3,(H2,18,21,23)(H,19,20,22)/t10-,11-,14-/m0/s1
• InChIKey: FJGPLFLYWRMESO-MJVIPROJSA-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-tert-butyl-1,3-thiazol-2-yl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)pentanamide

登记号

• PubChem SID: 164280353
• PubChem CID: 51052384

理论计算性质

• Acid pKa: 10.7782135
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0276723
• LogD (pH = 7.4): 3.0275023
• Log P: 3.027675
• 摩尔折射率: 101.3038 cm^3
• 极化性: 39.017303 Å^3
• 极化表面积: 83.12 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