methyl (2S)-2-({5-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridin-3-yl}formamido)-2-phenylacetate

• ChemBase编号: 430902
• 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)CCC(C)C)C(=O)NCCOC)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCCOC
• InChI: InChI=1S/C24H31N3O6/c1-16(2)10-12-27-14-18(22(29)25-11-13-32-3)21(28)19(15-27)23(30)26-20(24(31)33-4)17-8-6-5-7-9-17/h5-9,14-16,20H,10-13H2,1-4H3,(H,25,29)(H,26,30)/t20-/m0/s1
• InChIKey: FAFUMXVEJLJTTQ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({5-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridin-3-yl}formamido)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-({5-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-4-oxopyridin-3-yl}formamido)-2-phenylacetate
• 别名: methyl (2S)-({[5-{[(2-methoxyethyl)amino]carbonyl}-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinyl]carbonyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.881325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7890017
• LogD (pH = 7.4): 1.7889893
• Log P: 1.7890021
• 摩尔折射率: 123.1748 cm^3
• 极化性: 47.390263 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -5.28
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 9