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

• ChemBase编号: 506728
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c1(c(=O)c(C(=O)N[C@H](C(=O)OC)c2ccccc2)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H33N3O5/c1-18(2)15-28-16-20(23(30)21(17-28)25(32)29-13-9-4-5-10-14-29)24(31)27-22(26(33)34-3)19-11-7-6-8-12-19/h6-8,11-12,16-18,22H,4-5,9-10,13-15H2,1-3H3,(H,27,31)/t22-/m0/s1
• InChIKey: XTKGZZWIFWDITC-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.9879725
• LogD (pH = 7.4): 2.987965
• Log P: 2.9879735
• 摩尔折射率: 129.093 cm^3
• 极化性: 49.62597 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
• Acid pKa: 12.057289
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.9
• LOG S: -5.55
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5