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

• ChemBase编号: 794145
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cn2ncc(c2)C)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-12-7-19-21(8-12)11-17(22)20-9-15(16(10-20)18(23)24)14-6-4-3-5-13(14)2/h3-8,15-16H,9-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: LNGIBAJUUZHEIA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1368484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4470325
• LogD (pH = 7.4): -1.2483945
• Log P: 1.8295677
• 摩尔折射率: 100.9375 cm^3
• 极化性: 34.159866 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: 2.23
• LOG S: -3.49
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4