methyl (2R)-2-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate

• ChemBase编号: 642939
• 分子式: C24H31N3O6
• 平均质量: 457.51944
• 单一同位素质量: 457.22128573
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1cn(cc(c1=O)C(=O)NCCC(C)C)Cc1ccccc1OC)C
• InChI: InChI=1S/C24H31N3O6/c1-15(2)10-11-25-22(29)18-13-27(12-17-8-6-7-9-20(17)32-4)14-19(21(18)28)23(30)26-16(3)24(31)33-5/h6-9,13-16H,10-12H2,1-5H3,(H,25,29)(H,26,30)/t16-/m1/s1
• InChIKey: LVUKVXSWTGEXDB-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate
• IUPAC传统名: methyl (2R)-2-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxopyridin-3-yl}formamido)propanoate
• 别名: methyl N-[(1-(2-methoxybenzyl)-5-{[(3-methylbutyl)amino]carbonyl}-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-D-alaninate

理论计算性质

JChem

• Acid pKa: 12.012458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0351138
• LogD (pH = 7.4): 2.0351048
• Log P: 2.0351143
• 摩尔折射率: 123.3431 cm^3
• 极化性: 47.375774 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -6.09
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 8