N'-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)ethanediamide

• ChemBase编号: 494562
• 分子式: C14H18FN3O2
• 平均质量: 279.3100232
• 单一同位素质量: 279.13830505
• SMILES: N1(Cc2c(F)cccc2)CC(CNC(=O)C(=O)N)CC1
• Canonical SMILES: NC(=O)C(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C14H18FN3O2/c15-12-4-2-1-3-11(12)9-18-6-5-10(8-18)7-17-14(20)13(16)19/h1-4,10H,5-9H2,(H2,16,19)(H,17,20)
• InChIKey: ZTGPEHVOVMTDCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.79

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.53288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3464103
• LogD (pH = 7.4): -0.5722964
• Log P: 0.29760927
• 摩尔折射率: 73.378 cm^3
• 极化性: 27.978148 Å^3
• 极化表面积: 75.43 Å^2