2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide

• ChemBase编号: 842287
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C17H25FN2O2/c1-19(2)15(13-7-4-5-8-14(13)18)16(22)20(3)11-17(12-21)9-6-10-17/h4-5,7-8,15,21H,6,9-12H2,1-3H3
• InChIKey: KMJAQKLTTKYJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.070534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83732057
• LogD (pH = 7.4): 1.6760457
• Log P: 1.7100693
• 摩尔折射率: 84.9784 cm^3
• 极化性: 32.86929 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.85
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6