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

• ChemBase编号: 224881
• 分子式: C19H27N3O5S
• 平均质量: 409.49978
• 单一同位素质量: 409.16714198
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3)cc(c1OC)OC
• InChI: InChI=1S/C19H27N3O5S/c1-25-13-8-11(9-14(26-2)18(13)27-3)20-16(23)7-5-4-6-15-17-12(10-28-15)21-19(24)22-17/h8-9,12,15,17H,4-7,10H2,1-3H3,(H,20,23)(H2,21,22,24)/t12-,15-,17-/m0/s1
• InChIKey: IEIFSSZMBSDEJK-NUTKFTJISA-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-(3,4,5-trimethoxyphenyl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(3,4,5-trimethoxyphenyl)pentanamide

登记号

• PubChem SID: 164280791
• PubChem CID: 34464491

理论计算性质

• Acid pKa: 13.244932
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2807118
• LogD (pH = 7.4): 1.2807112
• Log P: 1.2807118
• 摩尔折射率: 107.7178 cm^3
• 极化性: 41.518066 Å^3
• 极化表面积: 97.92 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