N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 596613
• 分子式: C15H18FNO2
• 平均质量: 263.3073232
• 单一同位素质量: 263.13215704
• SMILES: C12(C(C1)C(=O)N(Cc1c(F)cccc1)CCO)CC2
• Canonical SMILES: OCCN(C(=O)C1CC21CC2)Cc1ccccc1F
• InChI: InChI=1S/C15H18FNO2/c16-13-4-2-1-3-11(13)10-17(7-8-18)14(19)12-9-15(12)5-6-15/h1-4,12,18H,5-10H2
• InChIKey: XVEXEFCUUBGREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)spiro[2.2]pentane-1-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4972731
• LogD (pH = 7.4): 1.4972733
• Log P: 1.4972733
• 摩尔折射率: 70.0013 cm^3
• 极化性: 26.951715 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.54
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5