N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 580587
• 分子式: C18H22ClFN2O2
• 平均质量: 352.8308832
• 单一同位素质量: 352.13538385
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(Cl)cccc1F)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H22ClFN2O2/c19-15-6-3-7-16(20)14(15)8-9-21-18(24)12-10-17(23)22(11-12)13-4-1-2-5-13/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,21,24)
• InChIKey: QRTMXWXFYDARHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.31407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.554035
• LogD (pH = 7.4): 2.554035
• Log P: 2.554035
• 摩尔折射率: 90.7614 cm^3
• 极化性: 34.983185 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5