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

• ChemBase编号: 783827
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)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(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C26H33N3O5/c1-26(2,3)28-24(32)20-16-29(18-13-9-6-10-14-18)15-19(22(20)30)23(31)27-21(25(33)34-4)17-11-7-5-8-12-17/h5,7-8,11-12,15-16,18,21H,6,9-10,13-14H2,1-4H3,(H,27,31)(H,28,32)/t21-/m0/s1
• InChIKey: SABDHWCLVDTVHU-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.05648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0782893
• LogD (pH = 7.4): 3.0782812
• Log P: 3.0782895
• 摩尔折射率: 128.5289 cm^3
• 极化性: 49.62597 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -7.33
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7