(3S,4R)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 792486
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)9-15-10-18(22(3)21-15)19(24)23-11-16(17(12-23)20(25)26)14-7-5-4-6-8-14/h4-8,10,13,16-17H,9,11-12H2,1-3H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: VWNZRGIGUUJMJS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.987286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9396373
• LogD (pH = 7.4): -0.70306
• Log P: 2.4658194
• 摩尔折射率: 110.2722 cm^3
• 极化性: 37.621944 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.55
• LOG S: -3.12
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5