methyl (2S)-2-{[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridin-3-yl]formamido}-3-methylbutanoate

• ChemBase编号: 443619
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C23H33N3O5/c1-14(2)19(23(30)31-3)25-22(29)18-13-26(16-10-11-16)12-17(20(18)27)21(28)24-15-8-6-4-5-7-9-15/h12-16,19H,4-11H2,1-3H3,(H,24,28)(H,25,29)/t19-/m0/s1
• InChIKey: MNOXAXSHZZKAGH-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridin-3-yl]formamido}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridin-3-yl]formamido}-3-methylbutanoate
• 别名: methyl N-({5-[(cycloheptylamino)carbonyl]-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 12.170387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4542925
• LogD (pH = 7.4): 2.4542866
• Log P: 2.4542933
• 摩尔折射率: 115.6671 cm^3
• 极化性: 44.862415 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 1.51
• LOG S: -6.05
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 6