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

• ChemBase编号: 224436
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H27N3O3S/c1-25-14-8-6-13(7-9-14)10-11-20-17(23)5-3-2-4-16-18-15(12-26-16)21-19(24)22-18/h6-9,15-16,18H,2-5,10-12H2,1H3,(H,20,23)(H2,21,22,24)/t15-,16-,18-/m0/s1
• InChIKey: KTYMTAOQNIDBHI-BQFCYCMXSA-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-(4-methoxyphenyl)ethyl]pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]pentanamide

登记号

• PubChem SID: 164280346
• PubChem CID: 34362656

理论计算性质

• Acid pKa: 13.491936
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5916194
• LogD (pH = 7.4): 1.5916198
• Log P: 1.5916202
• 摩尔折射率: 102.6006 cm^3
• 极化性: 40.117393 Å^3
• 极化表面积: 79.46 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