1-[2-(3-chlorophenyl)ethyl]-4-[(4,4,4-trifluorobutyl)amino]pyrrolidin-2-one

• ChemBase编号: 340460
• 分子式: C16H20ClF3N2O
• 平均质量: 348.7910096
• 单一同位素质量: 348.12162561
• SMILES: N1(C(=O)CC(C1)NCCCC(F)(F)F)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCCCC(F)(F)F
• InChI: InChI=1S/C16H20ClF3N2O/c17-13-4-1-3-12(9-13)5-8-22-11-14(10-15(22)23)21-7-2-6-16(18,19)20/h1,3-4,9,14,21H,2,5-8,10-11H2
• InChIKey: FNAOBENAOZSXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-[(4,4,4-trifluorobutyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-[(4,4,4-trifluorobutyl)amino]pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-[(4,4,4-trifluorobutyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.024782592
• LogD (pH = 7.4): 1.1943505
• Log P: 3.1820087
• 摩尔折射率: 83.6235 cm^3
• 极化性: 31.900543 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7