4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 455612
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: N1(C(=O)CC(C1)NCc1n(c(nc1)C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NCc1cnc(n1C)C
• InChI: InChI=1S/C18H21F3N4O/c1-12-22-8-15(24(12)2)9-23-14-7-17(26)25(11-14)10-13-5-3-4-6-16(13)18(19,20)21/h3-6,8,14,23H,7,9-11H2,1-2H3
• InChIKey: XKBOENVIBVONCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-{[(2,3-dimethylimidazol-4-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98858434
• LogD (pH = 7.4): 0.9672457
• Log P: 1.5258359
• 摩尔折射率: 92.1628 cm^3
• 极化性: 34.38182 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5