1-cyclopropyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 823502
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(OC(F)(F)F)cccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c18-17(19,20)25-14-4-2-1-3-11(14)7-8-21-16(24)12-9-15(23)22(10-12)13-5-6-13/h1-4,12-13H,5-10H2,(H,21,24)
• InChIKey: UNXIIYHULNBJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.906267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3492625
• LogD (pH = 7.4): 2.3492625
• Log P: 2.3492627
• 摩尔折射率: 79.6085 cm^3
• 极化性: 31.611425 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7