4-{[1-(3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 582269
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-14-18-4-2-3-5-19(18)23-20(14)21(25)24-11-10-16(13-24)12-15-6-8-17(9-7-15)22(26)27/h2-9,16,23H,10-13H2,1H3,(H,26,27)
• InChIKey: PSHFKKPLEMTDRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0679746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.365806
• LogD (pH = 7.4): 0.691353
• Log P: 3.8101485
• 摩尔折射率: 104.8998 cm^3
• 极化性: 40.531105 Å^3
• 极化表面积: 73.4 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: 2
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4