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

• ChemBase编号: 461321
• 分子式: C23H35N3O5S
• 平均质量: 465.6061
• 单一同位素质量: 465.22974224
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCCC1
• InChI: InChI=1S/C23H35N3O5S/c1-15(2)12-24-21(28)17-13-26(16-8-6-5-7-9-16)14-18(20(17)27)22(29)25-19(10-11-32-4)23(30)31-3/h13-16,19H,5-12H2,1-4H3,(H,24,28)(H,25,29)
• InChIKey: YLKDIECNOPUHSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5523958
• LogD (pH = 7.4): 2.5523922
• Log P: 2.5523963
• 摩尔折射率: 125.6922 cm^3
• 极化性: 48.64587 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -6.66
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 8