4-(dimethylamino)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)butanamide

• ChemBase编号: 527883
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCN(C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(CCCC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O2/c1-23(2)9-5-8-16(25)22-14-10-17(26)24(12-14)11-13-6-3-4-7-15(13)18(19,20)21/h3-4,6-7,14H,5,8-12H2,1-2H3,(H,22,25)
• InChIKey: JEBFMHAOGQMNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)butanamide
• IUPAC传统名: 4-(dimethylamino)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)butanamide
• 别名: 4-(dimethylamino)-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.114652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9567022
• LogD (pH = 7.4): -0.7711876
• Log P: 1.4565295
• 摩尔折射率: 92.9331 cm^3
• 极化性: 34.887417 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6