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

• ChemBase编号: 608143
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)C1CCCC1
• Canonical SMILES: O=C1CCC(N1C1CCCC1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)15-5-3-4-14(12-15)13-23-11-10-17-8-9-18(25)24(17)16-6-1-2-7-16/h3-5,12,16-17,23H,1-2,6-11,13H2
• InChIKey: LCEMDQPUDMLQKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18180282
• LogD (pH = 7.4): 1.2678413
• Log P: 3.3564136
• 摩尔折射率: 91.4141 cm^3
• 极化性: 34.699223 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.23
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6