2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 741022
• 分子式: C18H28FN3O
• 平均质量: 321.4328232
• 单一同位素质量: 321.22164075
• SMILES: c1(C(C(=O)NCC(N2CCCC2)(C)C)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCC(N1CCCC1)(C)C)C
• InChI: InChI=1S/C18H28FN3O/c1-18(2,22-11-7-8-12-22)13-20-17(23)16(21(3)4)14-9-5-6-10-15(14)19/h5-6,9-10,16H,7-8,11-13H2,1-4H3,(H,20,23)
• InChIKey: MGZDASJQVNGQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-methyl-2-(1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.597659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4206835
• LogD (pH = 7.4): 0.747228
• Log P: 2.2856112
• 摩尔折射率: 91.983 cm^3
• 极化性: 35.60387 Å^3
• 极化表面积: 35.58 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: 2.36
• LOG S: -3.56
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6