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

• ChemBase编号: 438983
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCCn1ccnc1C
• InChI: InChI=1S/C20H25N3O3/c1-15-21-8-11-22(15)9-3-6-19(24)23-10-7-17(14-23)12-16-4-2-5-18(13-16)20(25)26/h2,4-5,8,11,13,17H,3,6-7,9-10,12,14H2,1H3,(H,25,26)
• InChIKey: UYGFYDRPWHSJLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.55679834
• LogD (pH = 7.4): 0.22893576
• Log P: 0.53731745
• 摩尔折射率: 99.4696 cm^3
• 极化性: 37.886486 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: 4.044513
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4