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

• ChemBase编号: 791066
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(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)NCC(C)C)C(C)C
• InChI: InChI=1S/C23H29N3O5/c1-14(2)11-24-21(28)17-12-26(15(3)4)13-18(20(17)27)22(29)25-19(23(30)31-5)16-9-7-6-8-10-16/h6-10,12-15,19H,11H2,1-5H3,(H,24,28)(H,25,29)/t19-/m0/s1
• InChIKey: UCOVSBWIKNPYBO-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.024191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2427452
• LogD (pH = 7.4): 2.2427363
• Log P: 2.2427456
• 摩尔折射率: 116.6207 cm^3
• 极化性: 44.83735 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: 1.29
• LOG S: -5.84
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 6