methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 491167
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(n3nccc3)cccc2)C1)Cc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1C)C)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H28N4O3/c1-17-9-10-19(18(2)13-17)15-28-16-20(14-23(28)25(31)32-3)27-24(30)21-7-4-5-8-22(21)29-12-6-11-26-29/h4-13,20,23H,14-16H2,1-3H3,(H,27,30)/t20-,23+/m1/s1
• InChIKey: WAZLDNUVWUZSJD-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[2-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,4-dimethylbenzyl)-4-{[2-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.201873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8459425
• LogD (pH = 7.4): 3.6559987
• Log P: 3.6873765
• 摩尔折射率: 124.2745 cm^3
• 极化性: 47.816467 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.66
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6