4-{[1-(3-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 472615
• 分子式: C19H17ClFNO3
• 平均质量: 361.7945832
• 单一同位素质量: 361.08809931
• SMILES: C(=O)(c1c(c(Cl)ccc1)F)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1cccc(c1F)Cl)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H17ClFNO3/c20-16-3-1-2-15(17(16)21)18(23)22-9-8-13(11-22)10-12-4-6-14(7-5-12)19(24)25/h1-7,13H,8-11H2,(H,24,25)
• InChIKey: LQMGPZLUDYRRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(3-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-{[1-(3-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5803683
• LogD (pH = 7.4): 0.90591544
• Log P: 4.0247107
• 摩尔折射率: 93.9158 cm^3
• 极化性: 35.18647 Å^3
• 极化表面积: 57.61 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: 3.12
• LOG S: -4.5
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4