4-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 480111
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-18-21-9-12-22(18)11-8-19(24)23-10-7-16(14-23)13-15-3-5-17(6-4-15)20(25)26/h3-6,9,12,16H,2,7-8,10-11,13-14H2,1H3,(H,25,26)
• InChIKey: WCVFUECORJIQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9688054
• LogD (pH = 7.4): 0.5706609
• Log P: 0.94478834
• 摩尔折射率: 99.3415 cm^3
• 极化性: 37.88599 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7