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

• ChemBase编号: 330625
• 分子式: C26H29ClN4O3
• 平均质量: 480.98646
• 单一同位素质量: 480.19281849
• SMILES: n1(nc(c(c1C)CC(=O)N[C@H]1C[C@H](N(Cc2c(Cl)cccc2)C1)C(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C26H29ClN4O3/c1-17-22(18(2)31(29-17)21-10-5-4-6-11-21)14-25(32)28-20-13-24(26(33)34-3)30(16-20)15-19-9-7-8-12-23(19)27/h4-12,20,24H,13-16H2,1-3H3,(H,28,32)/t20-,24-/m0/s1
• InChIKey: NHXNDLZXUOQTMP-RDPSFJRHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.849524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4158604
• LogD (pH = 7.4): 3.573254
• Log P: 3.5756755
• 摩尔折射率: 132.7895 cm^3
• 极化性: 51.731346 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: 4.17
• LOG S: -6.23
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7