methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 835757
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1C)C)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H32N2O3/c1-17-5-8-20(9-6-17)10-12-24(28)26-22-14-23(25(29)30-4)27(16-22)15-21-11-7-18(2)13-19(21)3/h5-9,11,13,22-23H,10,12,14-16H2,1-4H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: ZCVVBVAYONILNB-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,4-dimethylbenzyl)-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.834539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6843805
• LogD (pH = 7.4): 4.5071807
• Log P: 4.5397134
• 摩尔折射率: 119.6064 cm^3
• 极化性: 46.403324 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7