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

• ChemBase编号: 865837
• 分子式: C16H19F3N2O
• 平均质量: 312.3300696
• 单一同位素质量: 312.1449479
• SMILES: N1(C(=O)CC(C1)NC1CCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC1CCC1
• InChI: InChI=1S/C16H19F3N2O/c17-16(18,19)14-7-2-1-4-11(14)9-21-10-13(8-15(21)22)20-12-5-3-6-12/h1-2,4,7,12-13,20H,3,5-6,8-10H2
• InChIKey: GTLSJPPZLHILOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclobutylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-(cyclobutylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-(cyclobutylamino)-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): -0.55607134
• LogD (pH = 7.4): 0.7454985
• Log P: 2.563224
• 摩尔折射率: 77.1927 cm^3
• 极化性: 29.229246 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: 3.36
• LOG S: -2.4
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4