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

• ChemBase编号: 550279
• 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)NCCC(=O)OC)C(=O)NCC(C)C
• Canonical SMILES: COC(=O)CCNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCCC1
• InChI: InChI=1S/C21H31N3O5/c1-14(2)11-23-21(28)17-13-24(15-7-5-4-6-8-15)12-16(19(17)26)20(27)22-10-9-18(25)29-3/h12-15H,4-11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: VBGATBAQFPBVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1-cyclohexyl-5-[(2-methylpropyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate
• IUPAC传统名: methyl 3-({1-cyclohexyl-5-[(2-methylpropyl)carbamoyl]-4-oxopyridin-3-yl}formamido)propanoate
• 别名: methyl N-({1-cyclohexyl-5-[(isobutylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.960735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.569216
• LogD (pH = 7.4): 1.5692165
• Log P: 1.5692165
• 摩尔折射率: 108.809 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -6.09
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7