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

• ChemBase编号: 739856
• 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)Cn2nccc2C)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cn1nccc1C
• InChI: InChI=1S/C18H21N3O3/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)18(23)24)17(22)11-21-13(2)7-8-19-21/h3-8,15-16H,9-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: YHBIUJNOYRKYEG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.2761245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2596594
• LogD (pH = 7.4): -1.4710896
• Log P: 1.3983127
• 摩尔折射率: 101.046 cm^3
• 极化性: 34.158596 Å^3
• 极化表面积: 75.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 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