1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)pyrrolidine

• ChemBase编号: 716637
• 分子式: C19H21F2NO2
• 平均质量: 333.3723464
• 单一同位素质量: 333.15403536
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1cc(CN2CCCC2c2ccc(cc2)F)c(cc1OC)F
• InChI: InChI=1S/C19H21F2NO2/c1-23-18-10-14(16(21)11-19(18)24-2)12-22-9-3-4-17(22)13-5-7-15(20)8-6-13/h5-8,10-11,17H,3-4,9,12H2,1-2H3
• InChIKey: WYJLJZKUFFVKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)pyrrolidine
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)pyrrolidine
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-2-(4-fluorophenyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4287179
• LogD (pH = 7.4): 3.8838322
• Log P: 4.0747414
• 摩尔折射率: 89.7837 cm^3
• 极化性: 34.28523 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.69
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5