3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 688242
• 分子式: C15H20F3N3O3
• 平均质量: 347.3328096
• 单一同位素质量: 347.14567618
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1c(OC(F)(F)F)cccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C15H20F3N3O3/c1-3-23-13-9-21(2)8-11(13)20-14(22)19-10-6-4-5-7-12(10)24-15(16,17)18/h4-7,11,13H,3,8-9H2,1-2H3,(H2,19,20,22)/t11-,13-/m0/s1
• InChIKey: BSDKVCMJOVTSBS-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(trifluoromethoxy)phenyl]urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-[2-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.784811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6496147
• LogD (pH = 7.4): 2.3481622
• Log P: 2.8086843
• 摩尔折射率: 78.7473 cm^3
• 极化性: 30.799976 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6