5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 417629
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)Cc1nc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccc(n1)C
• InChI: InChI=1S/C20H24FN3O/c1-15-3-2-4-18(23-15)14-24-19(9-10-20(24)25)11-12-22-13-16-5-7-17(21)8-6-16/h2-8,19,22H,9-14H2,1H3
• InChIKey: XYSPHASUVFAGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-one
• 别名: 5-{2-[(4-fluorobenzyl)amino]ethyl}-1-[(6-methyl-2-pyridinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.270101
• LogD (pH = 7.4): -0.082533225
• Log P: 1.986208
• 摩尔折射率: 95.7686 cm^3
• 极化性: 37.17154 Å^3
• 极化表面积: 45.23 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: 2.22
• LOG S: -2.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7