methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 445673
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C26H34N2O4/c1-17-6-8-20(9-7-17)10-11-25(29)27-22-14-23(26(30)32-5)28(16-22)15-21-12-19(3)24(31-4)13-18(21)2/h6-9,12-13,22-23H,10-11,14-16H2,1-5H3,(H,27,29)/t22-,23-/m0/s1
• InChIKey: VLLKWHIKXFOPDN-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-methoxy-2,5-dimethylbenzyl)-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.56734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.726903
• LogD (pH = 7.4): 4.3631907
• Log P: 4.3820424
• 摩尔折射率: 126.0696 cm^3
• 极化性: 48.91671 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: 4.7
• LOG S: -5.42
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7