ethyl 3-{[5-(tert-butylcarbamoyl)-1-cyclohexyl-4-oxo-1,4-dihydropyridin-3-yl]formamido}propanoate

• ChemBase编号: 553412
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCC(=O)OCC)C(=O)NC(C)(C)C
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C22H33N3O5/c1-5-30-18(26)11-12-23-20(28)16-13-25(15-9-7-6-8-10-15)14-17(19(16)27)21(29)24-22(2,3)4/h13-15H,5-12H2,1-4H3,(H,23,28)(H,24,29)
• InChIKey: NNKZDFAMUGTIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[5-(tert-butylcarbamoyl)-1-cyclohexyl-4-oxo-1,4-dihydropyridin-3-yl]formamido}propanoate
• IUPAC传统名: ethyl 3-{[5-(tert-butylcarbamoyl)-1-cyclohexyl-4-oxopyridin-3-yl]formamido}propanoate
• 别名: ethyl N-({5-[(tert-butylamino)carbonyl]-1-cyclohexyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.862225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7356805
• LogD (pH = 7.4): 1.7356809
• Log P: 1.7356809
• 摩尔折射率: 113.619 cm^3
• 极化性: 43.74656 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: 1.46
• LOG S: -6.7
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7