(2R,4R)-4-hydroxy-N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)pyrrolidine-2-carboxamide

• ChemBase编号: 821635
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(NC(=O)[C@@H]2NC[C@@H](C2)O)cccc1
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)Nc1ccccc1C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-13-5-4-6-14(9-13)11-22-19(25)16-7-2-3-8-17(16)23-20(26)18-10-15(24)12-21-18/h2-9,15,18,21,24H,10-12H2,1H3,(H,22,25)(H,23,26)/t15-,18-/m1/s1
• InChIKey: HLILXJWDVUYFIF-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.045368
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.785761
• LogD (pH = 7.4): 0.8027898
• Log P: 2.1516738
• 摩尔折射率: 101.2884 cm^3
• 极化性: 38.18161 Å^3
• 极化表面积: 90.46 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: 4
• 质子供体: 4
• Log P: 1.74
• LOG S: -3.26
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5