4-(cyclopentylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 357002
• 分子式: C17H21F3N2O
• 平均质量: 326.3566496
• 单一同位素质量: 326.16059796
• SMILES: N1(C(=O)CC(C1)NC1CCCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC1CCCC1
• InChI: InChI=1S/C17H21F3N2O/c18-17(19,20)15-8-4-1-5-12(15)10-22-11-14(9-16(22)23)21-13-6-2-3-7-13/h1,4-5,8,13-14,21H,2-3,6-7,9-11H2
• InChIKey: GQGVOYDQYLFJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopentylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-(cyclopentylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-(cyclopentylamino)-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16876239
• LogD (pH = 7.4): 0.9065818
• Log P: 3.0077927
• 摩尔折射率: 81.7937 cm^3
• 极化性: 31.050333 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -2.73
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4