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

• ChemBase编号: 224993
• 分子式: C16H22N4O4S2
• 平均质量: 398.50028
• 单一同位素质量: 398.1082472
• SMILES: c1(nc(NC(=O)CCCC[C@H]2[C@H]3NC(=O)N[C@H]3CS2)sc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H22N4O4S2/c1-2-24-14(22)10-8-26-16(18-10)19-12(21)6-4-3-5-11-13-9(7-25-11)17-15(23)20-13/h8-9,11,13H,2-7H2,1H3,(H2,17,20,23)(H,18,19,21)/t9-,11-,13-/m0/s1
• InChIKey: BPLGHZKCDZFELH-GAFUQQFSSA-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}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-1,3-thiazole-4-carboxylate

登记号

• PubChem SID: 164280903
• PubChem CID: 52905550

理论计算性质

• Acid pKa: 10.722186
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6429011
• LogD (pH = 7.4): 1.6427072
• Log P: 1.6429036
• 摩尔折射率: 99.4118 cm^3
• 极化性: 38.129055 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