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

• ChemBase编号: 664887
• 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(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-18-21-8-11-22(18)10-7-19(24)23-9-6-16(14-23)12-15-4-3-5-17(13-15)20(25)26/h3-5,8,11,13,16H,2,6-7,9-10,12,14H2,1H3,(H,25,26)
• InChIKey: VWVYSMMHWSDSPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.9443055
• 摩尔折射率: 99.3415 cm^3
• 极化性: 37.886024 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
• Acid pKa: 4.044436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9679944
• LogD (pH = 7.4): 0.5703408

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 1