methyl (2S,4S)-1-methyl-4-(1-methyl-3-phenyl-1H-pyrazole-5-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 544914
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-21-11-13(9-16(21)18(24)25-3)19-17(23)15-10-14(20-22(15)2)12-7-5-4-6-8-12/h4-8,10,13,16H,9,11H2,1-3H3,(H,19,23)/t13-,16-/m0/s1
• InChIKey: GPLAWDAZSXBPJL-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(1-methyl-3-phenyl-1H-pyrazole-5-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(2-methyl-5-phenylpyrazole-3-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.760231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8165765
• LogD (pH = 7.4): 1.222526
• Log P: 1.2311791
• 摩尔折射率: 104.7629 cm^3
• 极化性: 37.138504 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.42
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5