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

• ChemBase编号: 226805
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)OC
• InChI: InChI=1S/C18H25N3O4S/c1-24-11-7-8-14(25-2)12(9-11)19-16(22)6-4-3-5-15-17-13(10-26-15)20-18(23)21-17/h7-9,13,15,17H,3-6,10H2,1-2H3,(H,19,22)(H2,20,21,23)/t13-,15-,17-/m0/s1
• InChIKey: OTKXQVAKISGUSV-QRTARXTBSA-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-(2,5-dimethoxyphenyl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2,5-dimethoxyphenyl)pentanamide

登记号

• PubChem SID: 164282715
• PubChem CID: 34366842

理论计算性质

• Acid pKa: 12.202333
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4383829
• LogD (pH = 7.4): 1.4383765
• Log P: 1.438383
• 摩尔折射率: 101.2546 cm^3
• 极化性: 38.973263 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 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