methyl (2S,4R)-4-hydroxy-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 500271
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)n1cccn1)O
• InChI: InChI=1S/C16H17N3O4/c1-23-16(22)14-9-13(20)10-18(14)15(21)11-4-2-5-12(8-11)19-7-3-6-17-19/h2-8,13-14,20H,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: LSLINIIFRVBCGN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-hydroxy-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45093307
• LogD (pH = 7.4): 0.4509895
• Log P: 0.45099026
• 摩尔折射率: 82.7494 cm^3
• 极化性: 31.981224 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4