N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 719688
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: c1(c(c(CC(=O)NCC2CN(CC(C)C)CC2)ccc1F)F)F
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)Cc1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C17H23F3N2O/c1-11(2)9-22-6-5-12(10-22)8-21-15(23)7-13-3-4-14(18)17(20)16(13)19/h3-4,11-12H,5-10H2,1-2H3,(H,21,23)
• InChIKey: IEJSPHQZRHBZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(2,3,4-trifluorophenyl)acetamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.422957
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.66822124
• LogD (pH = 7.4): 0.299596
• Log P: 2.7845316
• 摩尔折射率: 84.0472 cm^3
• 极化性: 31.666115 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: 2.39
• LOG S: -3.64
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6