(2S)-2-(3-cyclohexyl-4-oxo-5-propyl-2-sulfanylideneimidazolidin-1-yl)propanoic acid

• ChemBase编号: 165212
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: C(=O)([C@@H](N1C(C(=O)N(C1=S)C1CCCCC1)CCC)C)O
• Canonical SMILES: CCCC1N([C@H](C(=O)O)C)C(=S)N(C1=O)C1CCCCC1
• InChI: InChI=1S/C15H24N2O3S/c1-3-7-12-13(18)17(11-8-5-4-6-9-11)15(21)16(12)10(2)14(19)20/h10-12H,3-9H2,1-2H3,(H,19,20)/t10-,12?/m0/s1
• InChIKey: DZIUJMKJAMYNMA-NUHJPDEHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-cyclohexyl-4-oxo-5-propyl-2-sulfanylideneimidazolidin-1-yl)propanoic acid
• IUPAC传统名: (2S)-2-(3-cyclohexyl-4-oxo-5-propyl-2-sulfanylideneimidazolidin-1-yl)propanoic acid
• 别名: 3-Cyclohexyl-1-(2-methyl-ethanoic Acid)-5-propyl-2-thioxo-4-imidazolidinone

登记号

• PubChem SID: 162259345
• PubChem CID: 71315083

理论计算性质

• Acid pKa: 4.2867193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0318904
• LogD (pH = 7.4): 0.2962519
• Log P: 3.2688746
• 摩尔折射率: 84.042 cm^3
• 极化性: 33.210495 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - C988060

Intermediate in the preparation of a Perindopril (P287500) impurity.