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

• ChemBase编号: 225119
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(cc(=O)c(cn1C)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc(=O)c(cn1C)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O5/c1-13(2)18(20(25)26-4)21-19(24)15-10-16(23)17(11-22(15)3)27-12-14-8-6-5-7-9-14/h5-11,13,18H,12H2,1-4H3,(H,21,24)/t18-/m0/s1
• InChIKey: ZKLKSEPIBQZEGV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(benzyloxy)-1-methyl-4-oxo-1,4-dihydropyridin-2-yl]formamido}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[5-(benzyloxy)-1-methyl-4-oxopyridin-2-yl]formamido}-3-methylbutanoate

登记号

• PubChem SID: 164281029
• PubChem CID: 56723688

理论计算性质

• Acid pKa: 12.3754015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.371749
• LogD (pH = 7.4): 2.3717682
• Log P: 2.3717725
• 摩尔折射率: 102.6097 cm^3
• 极化性: 38.79579 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds