3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 759850
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1([C@@H](C[C@@H](NC(=O)Nc2ccc(OCC(=C)C)cc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)11-23-16-6-4-13(5-7-16)18-17(22)19-14-8-15(10-21)20(3)9-14/h4-7,14-15,21H,1,8-11H2,2-3H3,(H2,18,19,22)/t14-,15+/m1/s1
• InChIKey: ILLDCWAWSLSEAJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-N'-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.116793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2312021
• LogD (pH = 7.4): 0.5349742
• Log P: 1.2545379
• 摩尔折射率: 90.9505 cm^3
• 极化性: 34.770874 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.38
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6