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

• ChemBase编号: 576138
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)N[C@H](C(=O)OC)c1ccccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)C)C(C)C
• InChI: InChI=1S/C25H31N3O5/c1-16(2)28-14-19(22(29)20(15-28)24(31)27-12-10-17(3)11-13-27)23(30)26-21(25(32)33-4)18-8-6-5-7-9-18/h5-9,14-17,21H,10-13H2,1-4H3,(H,26,30)/t21-/m0/s1
• InChIKey: QYYLSDBUOJAUSX-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.919987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.359503
• LogD (pH = 7.4): 2.359492
• Log P: 2.3595037
• 摩尔折射率: 124.4638 cm^3
• 极化性: 47.78903 Å^3
• 极化表面积: 96.02 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: 1
• Log P: 1.24
• LOG S: -5.96
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5