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

• ChemBase编号: 849349
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H22N2O3/c1-23-14-19(18-4-2-3-5-20(18)23)21(25)24-11-10-16(13-24)12-15-6-8-17(9-7-15)22(26)27/h2-9,14,16H,10-13H2,1H3,(H,26,27)
• InChIKey: HXUQOSKCLMFZAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1560597
• LogD (pH = 7.4): 0.4816069
• Log P: 3.600402
• 摩尔折射率: 104.8778 cm^3
• 极化性: 40.527374 Å^3
• 极化表面积: 62.54 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: 2.9
• LOG S: -4.32
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4