methyl (2S,3S)-2-{[5-(tert-butylcarbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}-3-methylpentanoate

• ChemBase编号: 315086
• 分子式: C21H33N3O5
• 平均质量: 407.50382
• 单一同位素质量: 407.24202117
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)C
• InChI: InChI=1S/C21H33N3O5/c1-9-13(4)16(20(28)29-8)22-18(26)14-10-24(12(2)3)11-15(17(14)25)19(27)23-21(5,6)7/h10-13,16H,9H2,1-8H3,(H,22,26)(H,23,27)/t13-,16-/m0/s1
• InChIKey: BICUVFKHPBGCFQ-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-{[5-(tert-butylcarbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-{[5-(tert-butylcarbamoyl)-1-isopropyl-4-oxopyridin-3-yl]formamido}-3-methylpentanoate
• 别名: methyl N-({5-[(tert-butylamino)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 12.397023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0168002
• LogD (pH = 7.4): 2.0167968
• Log P: 2.0168009
• 摩尔折射率: 110.4147 cm^3
• 极化性: 42.63073 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: 1.17
• LOG S: -5.37
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 6