3-amino-1-{[1-(5-carboxy-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 652443
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(c(cc(c1C)CN1CC(C(=O)O)(CC1)N)C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: OC(=O)c1ccc(c(c1)n1c(C)cc(c1C)CN1CCC(C1)(N)C(=O)O)C
• InChI: InChI=1S/C20H25N3O4/c1-12-4-5-15(18(24)25)9-17(12)23-13(2)8-16(14(23)3)10-22-7-6-20(21,11-22)19(26)27/h4-5,8-9H,6-7,10-11,21H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: GMXZNFPJRGSKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[1-(5-carboxy-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[1-(5-carboxy-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[1-(5-carboxy-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6612072
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6820091
• LogD (pH = 7.4): -3.2015297
• Log P: -1.5049769
• 摩尔折射率: 113.5907 cm^3
• 极化性: 39.81019 Å^3
• 极化表面积: 108.79 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: 6
• 质子供体: 3
• Log P: 2.89
• LOG S: -6.45
• 极化表面积: 108.79 Å^2
• 可自由旋转的化学键: 5