1-cyclohexyl-3-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]urea

• ChemBase编号: 344038
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: N1(C(=O)CC(NC(=O)NC2CCCCC2)C1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CCCCC1)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C16H29N3O2/c1-16(2,3)11-19-10-13(9-14(19)20)18-15(21)17-12-7-5-4-6-8-12/h12-13H,4-11H2,1-3H3,(H2,17,18,21)
• InChIKey: BWCBNZQSRVNZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]urea
• IUPAC传统名: 1-cyclohexyl-3-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]urea
• 别名: N-cyclohexyl-N'-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]urea

理论计算性质

JChem

• Acid pKa: 15.242485
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7487402
• LogD (pH = 7.4): 1.7487406
• Log P: 1.7487406
• 摩尔折射率: 82.1933 cm^3
• 极化性: 32.302937 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.94
• LOG S: -2.92
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4