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

• ChemBase编号: 772563
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: c1(c(=O)c(C(=O)N[C@H](C(=O)OC)C(C)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H35N3O5/c1-15(2)12-25-13-17(21(28)24-19(16(3)4)23(30)31-5)20(27)18(14-25)22(29)26-10-8-6-7-9-11-26/h13-16,19H,6-12H2,1-5H3,(H,24,28)/t19-/m0/s1
• InChIKey: NTHPYVJTENZSQX-IBGZPJMESA-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}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxopyridin-3-yl]formamido}-3-methylbutanoate
• 别名: methyl N-{[5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinyl]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 12.392206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5078025
• LogD (pH = 7.4): 2.5077996
• Log P: 2.5078034
• 摩尔折射率: 118.2246 cm^3
• 极化性: 45.580906 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: 1.47
• LOG S: -4.57
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5