methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 830319
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(n3nccc3)cc2)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H30N4O4/c1-17-13-24(33-3)18(2)12-20(17)15-29-16-21(14-23(29)26(32)34-4)28-25(31)19-6-8-22(9-7-19)30-11-5-10-27-30/h5-13,21,23H,14-16H2,1-4H3,(H,28,31)/t21-,23-/m0/s1
• InChIKey: KUWFLVJAJUNWRX-GMAHTHKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.460931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9460495
• LogD (pH = 7.4): 3.5144691
• Log P: 3.5297053
• 摩尔折射率: 130.7377 cm^3
• 极化性: 50.330036 Å^3
• 极化表面积: 85.69 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: 7
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.86
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6