methyl (2S,4S)-4-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamido]-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 395511
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: n1(nc(c(c1C)CC(=O)N[C@H]1C[C@H](N(Cc2c(ccc(c2)C)C)C1)C(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)ccc1C)NC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C28H34N4O3/c1-18-11-12-19(2)22(13-18)16-31-17-23(14-26(31)28(34)35-5)29-27(33)15-25-20(3)30-32(21(25)4)24-9-7-6-8-10-24/h6-13,23,26H,14-17H2,1-5H3,(H,29,33)/t23-,26-/m0/s1
• InChIKey: FNAYIMKELVCKFJ-OZXSUGGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0841682
• LogD (pH = 7.4): 3.9607282
• Log P: 3.9984734
• 摩尔折射率: 138.0671 cm^3
• 极化性: 53.395782 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: 4.4
• LOG S: -6.66
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7