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

• ChemBase编号: 499874
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C)OC)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H32N2O4/c1-17-5-7-19(8-6-17)10-12-24(28)26-21-14-22(25(29)31-4)27(16-21)15-20-9-11-23(30-3)18(2)13-20/h5-9,11,13,21-22H,10,12,14-16H2,1-4H3,(H,26,28)/t21-,22+/m1/s1
• InChIKey: PWDKODUCYIXQIE-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5156765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.391805
• LogD (pH = 7.4): 3.857826
• Log P: 3.8686209
• 摩尔折射率: 121.0284 cm^3
• 极化性: 47.152237 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.13
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7