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

• ChemBase编号: 226559
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCOCC1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C20H28N4O3S/c25-18(4-2-1-3-17-19-16(13-28-17)22-20(26)23-19)21-14-5-7-15(8-6-14)24-9-11-27-12-10-24/h5-8,16-17,19H,1-4,9-13H2,(H,21,25)(H2,22,23,26)/t16-,17-,19-/m0/s1
• InChIKey: BURHPLLWMVAPCY-LNLFQRSKSA-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-[4-(morpholin-4-yl)phenyl]pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[4-(morpholin-4-yl)phenyl]pentanamide

登记号

• PubChem SID: 164282469
• PubChem CID: 71753722

理论计算性质

• Acid pKa: 13.438551
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6432533
• LogD (pH = 7.4): 1.6432683
• Log P: 1.643269
• 摩尔折射率: 111.8313 cm^3
• 极化性: 42.387356 Å^3
• 极化表面积: 82.7 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