2-{1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 371449
• 分子式: C19H19ClFNO2
• 平均质量: 347.8110632
• 单一同位素质量: 347.10883475
• SMILES: c1(c(c(ccc1Cl)C)F)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C19H19ClFNO2/c1-12-6-7-17(20)16(18(12)21)11-22-9-8-13(10-22)14-4-2-3-5-15(14)19(23)24/h2-7,13H,8-11H2,1H3,(H,23,24)
• InChIKey: IVWALQNRGVLSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-[1-(6-chloro-2-fluoro-3-methylbenzyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6863623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0147943
• LogD (pH = 7.4): 1.9701114
• Log P: 2.0170684
• 摩尔折射率: 94.0269 cm^3
• 极化性: 35.48131 Å^3
• 极化表面积: 40.54 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: 3.89
• LOG S: -5.06
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4