2-{1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 687388
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: c1(CN2CC(c3c(C(=O)O)cccc3)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCC(C1)c1ccccc1C(=O)O)F
• InChI: InChI=1S/C19H20FNO3/c1-24-18-7-6-15(20)10-14(18)12-21-9-8-13(11-21)16-4-2-3-5-17(16)19(22)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: OWRDWSBGLLIMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-[1-(5-fluoro-2-methoxybenzyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6669645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73295546
• LogD (pH = 7.4): 0.7118432
• Log P: 0.7357939
• 摩尔折射率: 90.6441 cm^3
• 极化性: 34.353325 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5