methyl 2-(1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase编号: 582719
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c1-23-13(21)7-10-5-6-20(9-10)14(22)19-12-4-2-3-11(8-12)15(16,17)18/h2-4,8,10H,5-7,9H2,1H3,(H,19,22)
• InChIKey: ACUBMQPMPLFLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• 别名: methyl [1-({[3-(trifluoromethyl)phenyl]amino}carbonyl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 13.169367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2436025
• LogD (pH = 7.4): 2.2436018
• Log P: 2.2436025
• 摩尔折射率: 78.4129 cm^3
• 极化性: 28.677027 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5