ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 224442
• 分子式: C17H24N4O4S2
• 平均质量: 412.52686
• 单一同位素质量: 412.12389727
• SMILES: c1(sc(nc1C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H24N4O4S2/c1-3-25-15(23)14-9(2)18-17(27-14)20-12(22)7-5-4-6-11-13-10(8-26-11)19-16(24)21-13/h10-11,13H,3-8H2,1-2H3,(H,18,20,22)(H2,19,21,24)/t10-,11-,13-/m0/s1
• InChIKey: BYKLBMOVAVAIGQ-GVXVVHGQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-4-methyl-1,3-thiazole-5-carboxylate

登记号

• PubChem SID: 164280352
• PubChem CID: 51052383

理论计算性质

• Acid pKa: 10.616788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7208596
• LogD (pH = 7.4): 1.7206125
• Log P: 1.7208629
• 摩尔折射率: 104.1594 cm^3
• 极化性: 39.87761 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 9
• 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