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

• ChemBase编号: 341084
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O5/c1-15(2)12-25-22(29)18-13-27(16(3)4)14-19(21(18)28)23(30)26-20(24(31)32-5)11-17-9-7-6-8-10-17/h6-10,13-16,20H,11-12H2,1-5H3,(H,25,29)(H,26,30)/t20-/m0/s1
• InChIKey: NXMDWTFIIZPJQZ-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.312857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5314064
• LogD (pH = 7.4): 2.531402
• Log P: 2.5314069
• 摩尔折射率: 121.3757 cm^3
• 极化性: 46.677536 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -6.04
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7