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

• ChemBase编号: 551765
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O5/c1-17(2)29-15-20(23(30)21(16-29)25(32)28-12-10-18(3)11-13-28)24(31)27-22(26(33)34-4)14-19-8-6-5-7-9-19/h5-9,15-18,22H,10-14H2,1-4H3,(H,27,31)/t22-/m0/s1
• InChIKey: YOBDBOFSNQUQBA-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.208526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6481643
• LogD (pH = 7.4): 2.648159
• Log P: 2.648165
• 摩尔折射率: 129.2188 cm^3
• 极化性: 49.629726 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -6.32
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 6