N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 505392
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(c1c(F)cccc1)(N1CCCC1)CNC(=O)C(COC)(C)C
• Canonical SMILES: COCC(C(=O)NCC(c1ccccc1F)N1CCCC1)(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-18(2,13-23-3)17(22)20-12-16(21-10-6-7-11-21)14-8-4-5-9-15(14)19/h4-5,8-9,16H,6-7,10-13H2,1-3H3,(H,20,22)
• InChIKey: ZAHNMIAGYQRZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.093809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69364035
• LogD (pH = 7.4): 2.3399012
• Log P: 2.7066636
• 摩尔折射率: 89.6502 cm^3
• 极化性: 34.779316 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7