methyl (2S)-2-{[5-(tert-butylcarbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}-3-phenylpropanoate

• ChemBase编号: 690755
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O5/c1-15(2)27-13-17(20(28)18(14-27)22(30)26-24(3,4)5)21(29)25-19(23(31)32-6)12-16-10-8-7-9-11-16/h7-11,13-15,19H,12H2,1-6H3,(H,25,29)(H,26,30)/t19-/m0/s1
• InChIKey: QGAWCMRYXSCZAV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(tert-butylcarbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-{[5-(tert-butylcarbamoyl)-1-isopropyl-4-oxopyridin-3-yl]formamido}-3-phenylpropanoate
• 别名: methyl N-({5-[(tert-butylamino)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 12.312429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3410628
• LogD (pH = 7.4): 2.3410585
• Log P: 2.3410633
• 摩尔折射率: 121.4371 cm^3
• 极化性: 46.677536 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 1.13
• LOG S: -6.21
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7