(2R,4R)-4-hydroxy-N-[4-methyl-3-(3-methylbenzamido)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 580882
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(Nc1cc(NC(=O)[C@@H]2NC[C@@H](C2)O)ccc1C)c1cc(ccc1)C
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)Nc1ccc(c(c1)NC(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C20H23N3O3/c1-12-4-3-5-14(8-12)19(25)23-17-9-15(7-6-13(17)2)22-20(26)18-10-16(24)11-21-18/h3-9,16,18,21,24H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t16-,18-/m1/s1
• InChIKey: WQSHJUWPDDWXIL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-4-hydroxy-N-[4-methyl-3-(3-methylbenzamido)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-4-hydroxy-N-[4-methyl-3-(3-methylbenzamido)phenyl]pyrrolidine-2-carboxamide
• 别名: (2R,4R)-4-hydroxy-N-{4-methyl-3-[(3-methylbenzoyl)amino]phenyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.323235
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.6575653
• LogD (pH = 7.4): 0.9044574
• Log P: 2.3081903
• 摩尔折射率: 103.2754 cm^3
• 极化性: 38.28673 Å^3
• 极化表面积: 90.46 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: 4
• 质子供体: 4
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4