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

• ChemBase编号: 778917
• 分子式: C22H29F3N2O
• 平均质量: 394.4736696
• 单一同位素质量: 394.22319822
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCC1=CCCCC1
• Canonical SMILES: O=C1CCC(N1CCC1=CCCCC1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N2O/c23-22(24,25)19-8-4-7-18(15-19)16-26-13-11-20-9-10-21(28)27(20)14-12-17-5-2-1-3-6-17/h4-5,7-8,15,20,26H,1-3,6,9-14,16H2
• InChIKey: PLADMFDMLXCKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-cyclohexen-1-yl)ethyl]-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): 0.9024187
• LogD (pH = 7.4): 1.9884505
• Log P: 4.0770307
• 摩尔折射率: 106.2739 cm^3
• 极化性: 39.937515 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8