1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 527380
• 分子式: C13H16ClFN2O
• 平均质量: 270.7303432
• 单一同位素质量: 270.09351904
• SMILES: c1(CN2CC(C(=O)NC)CC2)c(F)cccc1Cl
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H16ClFN2O/c1-16-13(18)9-5-6-17(7-9)8-10-11(14)3-2-4-12(10)15/h2-4,9H,5-8H2,1H3,(H,16,18)
• InChIKey: ZGKQEMRXRPPFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
• 别名: 1-(2-chloro-6-fluorobenzyl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.238266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.21684246
• LogD (pH = 7.4): 1.4549028
• Log P: 1.8625721
• 摩尔折射率: 69.9677 cm^3
• 极化性: 26.797674 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.9
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3