5-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 604870
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCC(N1Cc1ccccc1C(F)(F)F)CCNCc1cccnc1
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)18-6-2-1-5-16(18)14-26-17(7-8-19(26)27)9-11-25-13-15-4-3-10-24-12-15/h1-6,10,12,17,25H,7-9,11,13-14H2
• InChIKey: KWZJEERZPRNFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(3-pyridinylmethyl)amino]ethyl}-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62003565
• LogD (pH = 7.4): 0.6610327
• Log P: 2.5085125
• 摩尔折射率: 97.4566 cm^3
• 极化性: 36.74889 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7