1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 746462
• 分子式: C19H21F2NO2
• 平均质量: 333.3723464
• 单一同位素质量: 333.15403536
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: COc1ccc(c(c1CN1CCC(C1)(O)c1ccccc1C)F)F
• InChI: InChI=1S/C19H21F2NO2/c1-13-5-3-4-6-15(13)19(23)9-10-22(12-19)11-14-17(24-2)8-7-16(20)18(14)21/h3-8,23H,9-12H2,1-2H3
• InChIKey: LKDHNBIMTLLYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.679571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5346512
• LogD (pH = 7.4): 3.143886
• Log P: 3.4621382
• 摩尔折射率: 89.899 cm^3
• 极化性: 34.15002 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.12
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4