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

• ChemBase编号: 224429
• 分子式: C17H22ClN3O2S
• 平均质量: 367.89348
• 单一同位素质量: 367.11212564
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H22ClN3O2S/c18-12-6-2-1-5-11(12)9-19-15(22)8-4-3-7-14-16-13(10-24-14)20-17(23)21-16/h1-2,5-6,13-14,16H,3-4,7-10H2,(H,19,22)(H2,20,21,23)/t13-,14-,16-/m0/s1
• InChIKey: IPEHXXSDRDYVOP-DZKIICNBSA-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-chlorophenyl)methyl]pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]pentanamide

登记号

• PubChem SID: 164280339
• PubChem CID: 34363272

理论计算性质

• Acid pKa: 13.467582
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.0646744
• LogD (pH = 7.4): 2.0646746
• Log P: 2.0646749
• 摩尔折射率: 96.1872 cm^3
• 极化性: 37.644085 Å^3
• 极化表面积: 70.23 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