(3E)-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)pent-3-enamide

• ChemBase编号: 681977
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(Cc2c(F)cccc2)CC(CNC(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O/c1-2-3-8-17(21)19-11-14-9-10-20(12-14)13-15-6-4-5-7-16(15)18/h2-7,14H,8-13H2,1H3,(H,19,21)/b3-2+
• InChIKey: JUYCOZOSCDDQCN-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)pent-3-enamide
• IUPAC传统名: (3E)-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)pent-3-enamide
• 别名: (3E)-N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}pent-3-enamide

理论计算性质

JChem

• Acid pKa: 15.242066
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.24587509
• LogD (pH = 7.4): 1.5281285
• Log P: 2.3727093
• 摩尔折射率: 84.7064 cm^3
• 极化性: 31.995195 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: 2.22
• LOG S: -3.21
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6