methyl (2S,4R)-4-[3-(3-methoxyphenyl)-1H-pyrazole-4-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 620743
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)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)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C18H22N4O4/c1-22-10-12(8-15(22)18(24)26-3)20-17(23)14-9-19-21-16(14)11-5-4-6-13(7-11)25-2/h4-7,9,12,15H,8,10H2,1-3H3,(H,19,21)(H,20,23)/t12-,15+/m1/s1
• InChIKey: OLRGFRIDNJYFFM-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.734215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49248296
• LogD (pH = 7.4): 1.0147104
• Log P: 1.0298306
• 摩尔折射率: 96.1326 cm^3
• 极化性: 37.906536 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.35
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6