(3S,4R)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 422137
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cn2c(c(nc2)C)C)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-6-4-5-7-15(12)16-8-21(9-17(16)19(24)25)18(23)10-22-11-20-13(2)14(22)3/h4-7,11,16-17H,8-10H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: PLKNMLZEHRSCSG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(4,5-dimethylimidazol-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2550173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.054933198
• LogD (pH = 7.4): -0.44187114
• Log P: 0.021022068
• 摩尔折射率: 94.5856 cm^3
• 极化性: 35.926727 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.66
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4