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

• ChemBase编号: 761699
• 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)NCC1CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NCC1CC1
• InChI: InChI=1S/C16H19F3N2O/c17-16(18,19)14-4-2-1-3-12(14)9-21-10-13(7-15(21)22)20-8-11-5-6-11/h1-4,11,13,20H,5-10H2
• InChIKey: UYTFJOGPXMPLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(cyclopropylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(cyclopropylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(cyclopropylmethyl)amino]-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): -0.7298558
• LogD (pH = 7.4): 0.41169554
• Log P: 2.4336681
• 摩尔折射率: 77.3225 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -2.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5