1-ethyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 452360
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: C1(C(=O)NCC2(c3c(F)cccc3)CCCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C19H25FN2O2/c1-2-22-12-14(11-17(22)23)18(24)21-13-19(9-5-6-10-19)15-7-3-4-8-16(15)20/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H,21,24)
• InChIKey: WVBJPFIGNPTVOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077554
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1204815
• LogD (pH = 7.4): 2.1204815
• Log P: 2.1204815
• 摩尔折射率: 90.5615 cm^3
• 极化性: 34.898624 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: 2.34
• LOG S: -3.62
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5