3-{[1-(2,6-difluoro-3-methoxybenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 610554
• 分子式: C20H19F2NO4
• 平均质量: 375.3659664
• 单一同位素质量: 375.12821453
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)O)ccc3)CC2)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C20H19F2NO4/c1-27-16-6-5-15(21)17(18(16)22)19(24)23-8-7-13(11-23)9-12-3-2-4-14(10-12)20(25)26/h2-6,10,13H,7-9,11H2,1H3,(H,25,26)
• InChIKey: KSJKKYLQHKZSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,6-difluoro-3-methoxybenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(2,6-difluoro-3-methoxybenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-{[1-(2,6-difluoro-3-methoxybenzoyl)-3-pyrrolidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9391036
• LogD (pH = 7.4): 0.27283862
• Log P: 3.4056966
• 摩尔折射率: 95.7906 cm^3
• 极化性: 35.534866 Å^3
• 极化表面积: 66.84 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: 2.47
• LOG S: -4.05
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5