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

• ChemBase编号: 754482
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c1(c(=O)c(C(=O)N[C@H](C(=O)OC)c2ccccc2)cn(c1)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H31N3O5/c1-17(2)14-27-15-19(22(29)20(16-27)24(31)28-12-8-5-9-13-28)23(30)26-21(25(32)33-3)18-10-6-4-7-11-18/h4,6-7,10-11,15-17,21H,5,8-9,12-14H2,1-3H3,(H,26,30)/t21-/m0/s1
• InChIKey: TXRVPARYJULGDS-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridin-3-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-({[1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinyl]carbonyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 12.024011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.543404
• LogD (pH = 7.4): 2.5433958
• Log P: 2.5434048
• 摩尔折射率: 124.492 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.59
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 6