(3S,4R)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 531590
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1c(ncc1)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCCn1ccnc1C
• InChI: InChI=1S/C20H25N3O3/c1-14-6-3-4-7-16(14)17-12-23(13-18(17)20(25)26)19(24)8-5-10-22-11-9-21-15(22)2/h3-4,6-7,9,11,17-18H,5,8,10,12-13H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: PNYZTQOVDOROBT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.399699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36280274
• LogD (pH = 7.4): 0.024376385
• Log P: 0.33636966
• 摩尔折射率: 98.7395 cm^3
• 极化性: 37.83979 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.38
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6