1-[(4-fluorophenyl)methyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 758301
• 分子式: C17H15F4N3O
• 平均质量: 353.3141128
• 单一同位素质量: 353.115125
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C(F)(F)F)cc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)Nc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H15F4N3O/c18-13-4-1-11(2-5-13)9-24-10-14(7-16(24)25)23-15-6-3-12(8-22-15)17(19,20)21/h1-6,8,14H,7,9-10H2,(H,22,23)
• InChIKey: URUINWFEJYWXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.57774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5639758
• LogD (pH = 7.4): 2.8071928
• Log P: 2.8114803
• 摩尔折射率: 85.3119 cm^3
• 极化性: 30.727186 Å^3
• 极化表面积: 45.23 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: 3.1
• LOG S: -4.42
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5