methyl (2S,3S)-2-{[1-cyclohexyl-5-(methylcarbamoyl)-4-oxo-1,4-dihydropyridin-3-yl]formamido}-3-methylpentanoate

• ChemBase编号: 752170
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cn(cc(c1=O)C(=O)NC)C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O5/c1-5-13(2)17(21(28)29-4)23-20(27)16-12-24(14-9-7-6-8-10-14)11-15(18(16)25)19(26)22-3/h11-14,17H,5-10H2,1-4H3,(H,22,26)(H,23,27)/t13-,17-/m0/s1
• InChIKey: IDCOOBZIDFNNJK-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-{[1-cyclohexyl-5-(methylcarbamoyl)-4-oxo-1,4-dihydropyridin-3-yl]formamido}-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-{[1-cyclohexyl-5-(methylcarbamoyl)-4-oxopyridin-3-yl]formamido}-3-methylpentanoate
• 别名: methyl N-({1-cyclohexyl-5-[(methylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 12.318612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9887283
• LogD (pH = 7.4): 1.988724
• Log P: 1.9887286
• 摩尔折射率: 108.4559 cm^3
• 极化性: 41.913147 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 1.12
• LOG S: -5.4
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 6