methyl (2S,4R)-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-[(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 563432
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(Cn3nc(cc3C)C)cc2)C1)Cc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1C)C)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C28H34N4O3/c1-18-6-9-24(19(2)12-18)16-31-17-25(14-26(31)28(34)35-5)29-27(33)23-10-7-22(8-11-23)15-32-21(4)13-20(3)30-32/h6-13,25-26H,14-17H2,1-5H3,(H,29,33)/t25-,26+/m1/s1
• InChIKey: SVYQONZFGWVRKN-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-[(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,4-dimethylbenzyl)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.132362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3324907
• LogD (pH = 7.4): 4.0602107
• Log P: 4.0848227
• 摩尔折射率: 149.17 cm^3
• 极化性: 52.418625 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7