methyl (2S)-2-{[1-cyclohexyl-5-(methylcarbamoyl)-4-oxo-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate

• ChemBase编号: 464821
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)NC)C1CCCCC1
• InChI: InChI=1S/C23H27N3O5/c1-24-21(28)17-13-26(16-11-7-4-8-12-16)14-18(20(17)27)22(29)25-19(23(30)31-2)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,16,19H,4,7-8,11-12H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1
• InChIKey: KWJYXPRUPALWAK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-cyclohexyl-5-(methylcarbamoyl)-4-oxo-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[1-cyclohexyl-5-(methylcarbamoyl)-4-oxopyridin-3-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-[({1-cyclohexyl-5-[(methylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.950462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0243297
• LogD (pH = 7.4): 2.0243192
• Log P: 2.02433
• 摩尔折射率: 114.7233 cm^3
• 极化性: 44.117294 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -6.15
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 6