3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 762489
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCC(C1)(O)c1ccccc1C)c([nH]2)C(=O)O
• InChI: InChI=1S/C22H24N2O3/c1-14-7-8-19-16(11-14)17(20(23-19)21(25)26)12-24-10-9-22(27,13-24)18-6-4-3-5-15(18)2/h3-8,11,23,27H,9-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: FNRVHBNEWDZCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1811793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.79170704
• LogD (pH = 7.4): 0.7918662
• Log P: 0.7928435
• 摩尔折射率: 106.2644 cm^3
• 极化性: 41.616154 Å^3
• 极化表面积: 76.56 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: 4
• 质子供体: 3
• Log P: 3.41
• LOG S: -4.77
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 4