methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 457912
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2nc3c(cc2)cccc3)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H29N3O4/c1-16-12-24(32-3)17(2)11-19(16)14-29-15-20(13-23(29)26(31)33-4)27-25(30)22-10-9-18-7-5-6-8-21(18)28-22/h5-12,20,23H,13-15H2,1-4H3,(H,27,30)/t20-,23-/m0/s1
• InChIKey: JAYQWMQAWDVFIL-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-methoxy-2,5-dimethylbenzyl)-4-[(2-quinolinylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.092451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.505837
• LogD (pH = 7.4): 3.9764214
• Log P: 3.9873917
• 摩尔折射率: 125.9253 cm^3
• 极化性: 49.874634 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.5
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5