2-[1-(5-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 537995
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H17FN2O3/c21-14-5-6-17-13(9-14)10-18(22-17)19(24)23-8-7-12(11-23)15-3-1-2-4-16(15)20(25)26/h1-6,9-10,12,22H,7-8,11H2,(H,25,26)
• InChIKey: VMZKMSBUPITGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(5-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-{1-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8783948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3683324
• LogD (pH = 7.4): -0.22976354
• Log P: 2.9948604
• 摩尔折射率: 95.474 cm^3
• 极化性: 36.58451 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.34
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3