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

• ChemBase编号: 224422
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H25N3O3S/c1-24-14-7-3-2-6-12(14)10-19-16(22)9-5-4-8-15-17-13(11-25-15)20-18(23)21-17/h2-3,6-7,13,15,17H,4-5,8-11H2,1H3,(H,19,22)(H2,20,21,23)/t13-,15-,17-/m0/s1
• InChIKey: FQUOEBNXRWXSEP-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-methoxyphenyl)methyl]pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[(2-methoxyphenyl)methyl]pentanamide

登记号

• PubChem SID: 164280332
• PubChem CID: 34368428

理论计算性质

• Acid pKa: 13.482684
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3029585
• LogD (pH = 7.4): 1.3029586
• Log P: 1.302959
• 摩尔折射率: 97.8456 cm^3
• 极化性: 38.27873 Å^3
• 极化表面积: 79.46 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