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

• ChemBase编号: 564572
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C24H29N3O5/c1-25-22(29)18-14-27(17-11-7-4-8-12-17)15-19(21(18)28)23(30)26-20(24(31)32-2)13-16-9-5-3-6-10-16/h3,5-6,9-10,14-15,17,20H,4,7-8,11-13H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1
• InChIKey: JQDAVYMCDABWKJ-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.241428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.312991
• LogD (pH = 7.4): 2.3129857
• Log P: 2.3129911
• 摩尔折射率: 119.4783 cm^3
• 极化性: 45.956516 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: 1.09
• LOG S: -6.25
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7