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

• ChemBase编号: 724043
• 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)CCc1n[nH]c(c1C)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H25N3O3/c1-12-6-4-5-7-15(12)16-10-23(11-17(16)20(25)26)19(24)9-8-18-13(2)14(3)21-22-18/h4-7,16-17H,8-11H2,1-3H3,(H,21,22)(H,25,26)/t16-,17+/m0/s1
• InChIKey: WPZFLMWPDNZFJJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1093974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96944344
• LogD (pH = 7.4): -0.7153324
• Log P: 2.277963
• 摩尔折射率: 100.2714 cm^3
• 极化性: 37.75545 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.29
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5