1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 686331
• 分子式: C16H24ClN3O3
• 平均质量: 341.83306
• 单一同位素质量: 341.15061932
• SMILES: c1(c(NC(=O)N[C@@H]2C[C@H](N(C2)C)CO)cccc1Cl)OC(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1cccc(c1OC(C)C)Cl
• InChI: InChI=1S/C16H24ClN3O3/c1-10(2)23-15-13(17)5-4-6-14(15)19-16(22)18-11-7-12(9-21)20(3)8-11/h4-6,10-12,21H,7-9H2,1-3H3,(H2,18,19,22)/t11-,12+/m1/s1
• InChIKey: MPDRGFYUSLEXSL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-(3-chloro-2-isopropoxyphenyl)-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• 别名: N-(3-chloro-2-isopropoxyphenyl)-N'-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.806802
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.78220904
• LogD (pH = 7.4): 0.97851294
• Log P: 1.6573546
• 摩尔折射率: 91.478 cm^3
• 极化性: 35.09708 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.22
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5