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

• ChemBase编号: 772833
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)Cc1ncccc1
• Canonical SMILES: O=C1CCC(N1Cc1ccccn1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)16-5-3-4-15(12-16)13-24-11-9-18-7-8-19(27)26(18)14-17-6-1-2-10-25-17/h1-6,10,12,18,24H,7-9,11,13-14H2
• InChIKey: MQGMXFLJGVJXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60229975
• LogD (pH = 7.4): 0.50118566
• Log P: 2.5899844
• 摩尔折射率: 96.9344 cm^3
• 极化性: 36.749695 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7