N'-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]ethanediamide

• ChemBase编号: 327483
• 分子式: C14H17F3N4O2
• 平均质量: 330.3055896
• 单一同位素质量: 330.13036046
• SMILES: C(c1ncc(CN2CC(CNC(=O)C(=O)N)CC2)cc1)(F)(F)F
• Canonical SMILES: NC(=O)C(=O)NCC1CCN(C1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N4O2/c15-14(16,17)11-2-1-9(5-19-11)7-21-4-3-10(8-21)6-20-13(23)12(18)22/h1-2,5,10H,3-4,6-8H2,(H2,18,22)(H,20,23)
• InChIKey: ZXFXDCLFJYZMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]ethanediamide
• IUPAC传统名: N'-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]ethanediamide
• 别名: N-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 12.776146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4519238
• LogD (pH = 7.4): -0.6778751
• Log P: 0.20093371
• 摩尔折射率: 76.6064 cm^3
• 极化性: 28.63171 Å^3
• 极化表面积: 88.32 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: 2
• Log P: -0.29
• LOG S: -2.67
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5